(3S)-3-benzyl-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 120273
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: C1(=O)N[C@](C(=O)Nc2c1cccc2)(Cc1ccccc1)C
• Canonical SMILES: O=C1N[C@@](C)(Cc2ccccc2)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C17H16N2O2/c1-17(11-12-7-3-2-4-8-12)16(21)18-14-10-6-5-9-13(14)15(20)19-17/h2-10H,11H2,1H3,(H,18,21)(H,19,20)/t17-/m0/s1
• InChIKey: JYASLWVNOIZWBC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-benzyl-3-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: (3S)-3-benzyl-3-methyl-1,4-dihydro-1,4-benzodiazepine-2,5-dione
• 别名: (S)-3-benzyl-3-methyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

登记号

• PubChem SID: 162214626
• PubChem CID: 71308006

理论计算性质

• Acid pKa: 11.92974
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.294458
• LogD (pH = 7.4): 3.294446
• Log P: 3.2944582
• 摩尔折射率: 82.1632 cm^3
• 极化性: 30.586023 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true