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

• ChemBase编号: 222012
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N[C@H]1CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-18(23-10-9-13-5-1-2-6-14(13)12-23)11-17-20(26)21-16-8-4-3-7-15(16)19(25)22-17/h1-8,17H,9-12H2,(H,21,26)(H,22,25)/t17-/m0/s1
• InChIKey: SMPQISFMJCVYLD-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277922
• PubChem CID: 39377543

理论计算性质

• Acid pKa: 12.018228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9683249
• LogD (pH = 7.4): 1.9683151
• Log P: 1.968325
• 摩尔折射率: 98.4041 cm^3
• 极化性: 36.600273 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 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