(2S,4S)-4-(4-cyanobenzamido)-N,1-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 716135
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: C(=O)([C@H]1N(C[C@@H](NC(=O)c2ccc(C#N)cc2)C1)C)N(Cc1n(ccn1)C)C
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N[C@@H]1CN([C@@H](C1)C(=O)N(Cc1nccn1C)C)C
• InChI: InChI=1S/C20H24N6O2/c1-24-9-8-22-18(24)13-26(3)20(28)17-10-16(12-25(17)2)23-19(27)15-6-4-14(11-21)5-7-15/h4-9,16-17H,10,12-13H2,1-3H3,(H,23,27)/t16-,17-/m0/s1
• InChIKey: BOUDILCLHAEMRZ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-cyanobenzamido)-N,1-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-cyanobenzamido)-N,1-dimethyl-N-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(4-cyanobenzoyl)amino]-N,1-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.622501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5897354
• LogD (pH = 7.4): 0.020171981
• Log P: 0.103699476
• 摩尔折射率: 105.577 cm^3
• 极化性: 39.916267 Å^3
• 极化表面积: 94.26 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: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.99
• 极化表面积: 94.26 Å^2
• 可自由旋转的化学键: 5