(3S)-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 222466
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)N1CCCC1
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N[C@H]1CCC(=O)N1CCCC1
• InChI: InChI=1S/C16H19N3O3/c20-14(19-9-3-4-10-19)8-7-13-16(22)17-12-6-2-1-5-11(12)15(21)18-13/h1-2,5-6,13H,3-4,7-10H2,(H,17,22)(H,18,21)/t13-/m0/s1
• InChIKey: BHDBADUKZKXHED-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: (3S)-3-[3-oxo-3-(pyrrolidin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

登记号

• PubChem SID: 164278376
• PubChem CID: 39378122

理论计算性质

• Acid pKa: 12.03218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.89842117
• LogD (pH = 7.4): 0.89841247
• Log P: 0.89842206
• 摩尔折射率: 82.7779 cm^3
• 极化性: 30.723455 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds