2-[(3S)-2,5-dioxo-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]-N-(1H-indol-6-yl)acetamide

• ChemBase编号: 226203
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)CC(=O)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H](NC(=O)c2c1cccc2)C(C)C)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H22N4O3/c1-13(2)20-22(29)26(18-6-4-3-5-16(18)21(28)25-20)12-19(27)24-15-8-7-14-9-10-23-17(14)11-15/h3-11,13,20,23H,12H2,1-2H3,(H,24,27)(H,25,28)/t20-/m0/s1
• InChIKey: CXGCLEVBCVPIJV-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-2,5-dioxo-3-(propan-2-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-1-yl]-N-(1H-indol-6-yl)acetamide
• IUPAC传统名: N-(1H-indol-6-yl)-2-[(3S)-3-isopropyl-2,5-dioxo-3,4-dihydro-1,4-benzodiazepin-1-yl]acetamide

登记号

• PubChem SID: 164282113
• PubChem CID: 71692169

理论计算性质

• Acid pKa: 12.216735
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.317974
• LogD (pH = 7.4): 2.3179677
• Log P: 2.3179743
• 摩尔折射率: 110.3908 cm^3
• 极化性: 42.50783 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds