基本情報
- 標準SMILES
CCOC(=O)Cc1ccc(C#Cc2ccc3c(c2)C(C)(C)CN(C2CC2)C3)cc1F- InChIKey
JJZJSGUKRPHAIB-UHFFFAOYSA-N- 分子式
- C26H28FNO2
- 平均分子量
- 405.5 g/mol
名称と識別子
- 優先名称
- [4-(2-Cyclopropyl-4,4-dimethyl-1,2,3,4-tetrahydro-isoquinolin-6-ylethynyl)-2-fluoro-phenyl]-acetic acid ethyl ester
- IUPAC
- ethyl 2-[4-[2-(2-cyclopropyl-4,4-dimethyl-1,3-dihydroisoquinolin-6-yl)ethynyl]-2-fluorophenyl]acetate
名称と別名
SCHEMBL5735894JJZJSGUKRPHAIB-UHFFFAOYSA-N[4-(2-Cyclopropyl-4,4-dimethyl 1,2,3,4-tetrahydro-isoquinolin-6-yl-ethynyl)-2-fluoro-phenyl]-acetic acid ethyl ester[4-(2-Cyclopropyl-4,4-dimethyl-1,2,3,4-tetrahydro-isoquinolin-6-yl-ethynyl) -2-fluoro-phenyl]-acetic Acid Ethyl Ester[4-(2-Cyclopropyl-4,4-dimethyl-1,2,3,4-tetrahydro-isoquinolin-6-yl-ethynyl)-2-fluoro-phenyl]-acetic acid ethyl ester[4-(2-cyclopropyl-4,4-dimethyl-1,2,3,4-tetrahydro-isoquinolin-6-ylethynyl)-2-fluoro-phenyl]-acetic acid ethyl ester[4-(2-Cyclopropyl-4,4-dimethyl-1,2,3,4-tetrahydro-isoquinoline-6-yl-ethynyl)-2-fluoro-phenyl]-acetic acid ethyl ester[4-(2-cyclopropyl-4,4-dimethyl-1,2,3,4-tetrahydro-isoquinoline-6-ylethynyl)-2-fluoro-phenyl]-acetic acid ethyl ester
データベース識別子
- PubChem CID
- 69548286
物性
構造計算による物性
- XLogP
- 5.5
- 極性表面積
- 29.5 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 7
- 重原子数
- 30
- 形式電荷
- 0
- 複雑度
- 688
関連反応
27 件
化合物ノート
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