(2S,4R)-4-amino-1-(2,3-dimethyl-1H-indole-7-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 828427
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2c3[nH]c(c(c3ccc2)C)C)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc2c1[nH]c(c2C)C)N)CC
• InChI: InChI=1S/C20H28N4O2/c1-5-23(6-2)20(26)17-10-14(21)11-24(17)19(25)16-9-7-8-15-12(3)13(4)22-18(15)16/h7-9,14,17,22H,5-6,10-11,21H2,1-4H3/t14-,17+/m1/s1
• InChIKey: UFTRDFYNZHTSKO-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(2,3-dimethyl-1H-indole-7-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2,3-dimethyl-1H-indole-7-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.072334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.661474
• LogD (pH = 7.4): -0.4594078
• Log P: 1.278166
• 摩尔折射率: 103.6663 cm^3
• 极化性: 40.47513 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.2
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 4