4-(1,1-Dimethylethyl) 1-(phenylmethyl) (5R)-tetrahydro-5-methyl-1H-1,4-diazepine-1,4(5H)-dicarboxylate
基本情報
- CAS
1030377-25-3- 標準SMILES
C[C@@H]1CCN(C(=O)OCc2ccccc2)CCN1C(=O)OC(C)(C)C- InChIKey
XLSSEJRFMLKZQO-OAHLLOKOSA-N- 分子式
- C19H28N2O4
- 平均分子量
- 348.4 g/mol
- 単同位体質量
- 348.20490738
名称と識別子
- 優先名称
- 4-(1,1-Dimethylethyl) 1-(phenylmethyl) (5R)-tetrahydro-5-methyl-1H-1,4-diazepine-1,4(5H)-dicarboxylate
- IUPAC
- 1-O-benzyl 4-O-tert-butyl (5R)-5-methyl-1,4-diazepane-1,4-dicarboxylate
- 英語名
- 1-Benzyl 4-(2-methyl-2-propanyl) (5R)-5-methyl-1,4-diazepane-1,4-dicarboxylate
- 分子式
- C19H28N2O4
- 分子量
- 348.44
名称と別名
1030377-25-34-(1,1-Dimethylethyl) 1-(phenylmethyl) (5R)-tetrahydro-5-methyl-1H-1,4-diazepine-1,4(5H)-dicarboxylateRefChem:286529(R)-1-Benzyl 4-tert-butyl 5-methyl-1,4-diazepane-1,4-dicarboxylate1-Benzyl 4-(tert-butyl) (r)-5-methyl-1,4-diazepane-1,4-dicarboxylate1-benzyl 4-tert-butyl (5R)-5-methyl-1,4-diazepane-1,4-dicarboxylateSCHEMBL8088946DTXSID701112580DB-129703CS-0137192W17999(R)-1-Benzyl4-tert-butyl5-methyl-1,4-diazepane-1,4-dicarboxylate
名称をさらに表示
(R)-benzyl 5-Methyl-1,4-diazepane-1-carboxylate hydrochloride1-Benzyl 4-(2-methyl-2-propanyl) 5-methyl-1,4-diazepane-1,4-dicarboxylate1-Benzyl 4-(2-methyl-2-propanyl) (5R)-5-methyl-1,4-diazepane-1,4-dicarboxylate1H-1,4-Diazepine-1,4(5H)-dicarboxylic acid, tetrahydro-5-methyl-, 4-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (5R)-1H-1,4-Diazepine-1,4(5H)-dicarboxylic acid, tetrahydro-5-methyl-, 4-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (5R)-（WS205135）
1-benzyl4-tert-butyl(5R)-5-methyl-1,4-diazepane-1,4-dicarboxylatebenzyl (R)-4-(tert-butoxycarbonyl)-5-methyl-1,4-diazepane-1-carboxylate
データベース識別子
- CAS
1030377-25-3- PubChem CID
- 46868792
- DTXSID
DTXSID701112580
物性
構造計算による物性
- XLogP
- 3.1
- 極性表面積
- 59.1 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
- 5
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 455
物理化学的性質
- 沸点
- 452.9 · 452.9±38.0 °C(Predicted)
- 比重(密度)
- 1.117 · 1.117±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- -1.33 · -1.33±0.40(Predicted)
関連反応
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