(2S,4S)-4-amino-1-(2,3-dimethyl-1H-indole-5-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 856915
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc2c(c1)c(C)c([nH]2)C)N
• InChI: InChI=1S/C17H22N4O2/c1-9-10(2)20-14-5-4-11(6-13(9)14)17(23)21-8-12(18)7-15(21)16(22)19-3/h4-6,12,15,20H,7-8,18H2,1-3H3,(H,19,22)/t12-,15-/m0/s1
• InChIKey: VFUZNCLKAFJFRY-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2,3-dimethyl-1H-indole-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2,3-dimethyl-1H-indole-5-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.488339
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.5987668
• LogD (pH = 7.4): -1.3967041
• Log P: 0.34087405
• 摩尔折射率: 89.2724 cm^3
• 极化性: 34.942352 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.87
• LOG S: -2.23
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 2