2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide

• ChemBase编号: 861157
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1(c2c(c(c1C)CC(=O)N[C@@H]1C(=O)NCCCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C24H29N3O3/c1-16-18(14-22(29)26-19-10-5-6-13-25-24(19)30)23-20(11-7-12-21(23)28)27(16)15-17-8-3-2-4-9-17/h2-4,8-9,19H,5-7,10-15H2,1H3,(H,25,30)(H,26,29)/t19-/m0/s1
• InChIKey: UDZWFHZMMYWAGY-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC传统名: 2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• 别名: 2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-[(3S)-2-oxo-3-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.666627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.284334
• LogD (pH = 7.4): 2.2843318
• Log P: 2.284334
• 摩尔折射率: 116.4933 cm^3
• 极化性: 44.267033 Å^3
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.02
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5