(2S,4R)-4-(4-{2-[(4-cyanophenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 723443
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)c1ccc(C#N)cc1)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)C(NC(=O)c1ccc(cc1)C#N)(C)C
• InChI: InChI=1S/C19H23N7O2/c1-19(2,23-17(27)13-6-4-12(9-20)5-7-13)16-11-26(25-24-16)14-8-15(22-10-14)18(28)21-3/h4-7,11,14-15,22H,8,10H2,1-3H3,(H,21,28)(H,23,27)/t14-,15+/m1/s1
• InChIKey: NFLXZOZLGAMBHC-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-{2-[(4-cyanophenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-{2-[(4-cyanophenyl)formamido]propan-2-yl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(4-{1-[(4-cyanobenzoyl)amino]-1-methylethyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.409532
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.6325471
• LogD (pH = 7.4): -1.2381761
• Log P: 0.4485892
• 摩尔折射率: 114.1525 cm^3
• 极化性: 39.133247 Å^3
• 极化表面积: 124.73 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: 6
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.8
• 极化表面积: 124.73 Å^2
• 可自由旋转的化学键: 5