(2S)-1-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 615289
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: n1(c2c(c(c1C)CC(=O)N1[C@H](C(=O)N)CCC1)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C23H27N3O3/c1-15-17(13-21(28)25-12-6-10-19(25)23(24)29)22-18(9-5-11-20(22)27)26(15)14-16-7-3-2-4-8-16/h2-4,7-8,19H,5-6,9-14H2,1H3,(H2,24,29)/t19-/m0/s1
• InChIKey: ZJGOJAKGCYVQGZ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.607255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8397652
• LogD (pH = 7.4): 1.8397652
• Log P: 1.8397652
• 摩尔折射率: 111.8923 cm^3
• 极化性: 42.427402 Å^3
• 极化表面积: 85.4 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: 1
• Log P: 3.27
• LOG S: -3.77
• 极化表面积: 85.4 Å^2
• 可自由旋转的化学键: 5