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

• ChemBase编号: 227576
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C1(=O)N[C@@H](C(=O)Nc2c1cccc2)CC(=O)N1CC(CC1)c1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(=O)N[C@@H]1CC(=O)N1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-19(24-11-10-15(13-24)14-6-2-1-3-7-14)12-18-21(27)22-17-9-5-4-8-16(17)20(26)23-18/h1-9,15,18H,10-13H2,(H,22,27)(H,23,26)/t15?,18-/m1/s1
• InChIKey: MBBBRDXSKRRGFX-KPMSDPLLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283486
• PubChem CID: 71754704

理论计算性质

• 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
• Acid pKa: 12.018228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1085374
• LogD (pH = 7.4): 2.1085277
• Log P: 2.1085377
• 摩尔折射率: 102.5895 cm^3
• 极化性: 38.442635 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds