基本情報
- CAS
51109-65-0- 標準SMILES
CNCCc1c([C@@H]2[C@@H]3[C@H](C=C(C)CC3(C)C)[C@]34Nc5ccccc5[C@]23CCN4C)[nH]c2ccccc12- InChIKey
PHMBUGRSZKDHNS-QGEDZZHQSA-N- 分子式
- C32H40N4
- 平均分子量
- 480.7 g/mol
- 単同位体質量
- 480.32529729
概要
Borreverine is a pyrroloindole.
名称と識別子
- 優先名称
- N-Methyl-2-((4aS,4bR,9bS,10R,10aR)-2,4a,10,10a-tetrahydro-1,1,3,13-tetramethyl-1H,5H-4b,9b-(iminoethano)indeno(1,2-b)indol-10-yl)-1H-indole-3-ethanamine
- IUPAC
- N-methyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine
名称と別名
Borreverine51109-65-0N-methyl-2-[2-[(1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo[7.7.3.01,9.02,7.010,15]nonadeca-2,4,6,11-tetraen-16-yl]-1H-indol-3-yl]ethanamine(3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta(e)inden-6-one(3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-1-isopropyl-3a,5a-dimethyl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-oneN-methyl-2-(2-((1S,9R,10S,15R,16R)-12,14,14,19-tetramethyl-8,19-diazapentacyclo(7.7.3.01,9.02,7.010,15)nonadeca-2,4,6,11-tetraen-16-yl)-1H-indol-3-yl)ethanamineRefChem:927226N-Methyl-2-((4aS,4bR,9bS,10R,10aR)-2,4a,10,10a-tetrahydro-1,1,3,13-tetramethyl-1H,5H-4b,9b-(iminoethano)indeno(1,2-b)indol-10-yl)-1H-indole-3-ethanamine1H-Indole-3-ethanamine, N-methyl-2-(2,4a,10,10a-tetrahydro-1,1,3,13-tetramethyl-1H,5H-4b,9b-(iminoethano)indeno(1,2-b)indol-10-yl)-, (4aS-(4aalpha,4balpha,9balpha,10beta,10abeta))-AC1L9C4EC09082CHEBI:3156
名称をさらに表示
CHEMBL4163038SCHEMBL29751688DTXSID60965388Q27105960N-Methyl-2-{2-[(4aS,4bR,9bS,10R,10aR)-1,1,3,13-tetramethyl-2,4a,10,10a-tetrahydro-1H,5H-4b,9b-(epiminoethano)indeno[1,2-b]indol-10-yl]-1H-indol-3-yl}ethan-1-amineN-Methyl-2-{2-[1,1,3,13-tetramethyl-2,4a,10,10a-tetrahydro-1H,5H-4b,9b-(epiminoethano)indeno[1,2-b]indol-10-yl]-1H-indol-3-yl}ethan-1-amine
物性
構造計算による物性
- XLogP
- 5.7
- 極性表面積
- 43.1 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 3
- 回転可能結合数
- 4
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 897
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