(2S,4R)-4-amino-1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 582211
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@H](C2)N)n(c2c(c1)ccc(c2)OC)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(n1C)cc(cc2)OC)N
• InChI: InChI=1S/C17H22N4O3/c1-19-16(22)14-7-11(18)9-21(14)17(23)15-6-10-4-5-12(24-3)8-13(10)20(15)2/h4-6,8,11,14H,7,9,18H2,1-3H3,(H,19,22)/t11-,14+/m1/s1
• InChIKey: JYSSUJLWZUKMJQ-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(6-methoxy-1-methyl-1H-indole-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(6-methoxy-1-methylindole-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(6-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.327819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.325739
• LogD (pH = 7.4): -2.1236582
• Log P: -0.38610274
• 摩尔折射率: 90.3189 cm^3
• 极化性: 35.70369 Å^3
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.88
• LOG S: -1.31
• 极化表面积: 89.59 Å^2
• 可自由旋转的化学键: 3