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

• ChemBase编号: 634421
• 分子式: C16H18Cl2N6O2
• 平均质量: 397.25912
• 单一同位素质量: 396.08682921
• SMILES: n1n(cc(n1)CNC(=O)c1c(cc(cc1)Cl)Cl)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H18Cl2N6O2/c1-19-16(26)14-5-11(7-20-14)24-8-10(22-23-24)6-21-15(25)12-3-2-9(17)4-13(12)18/h2-4,8,11,14,20H,5-7H2,1H3,(H,19,26)(H,21,25)/t11-,14-/m0/s1
• InChIKey: BSGPYRRBJWGEGI-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.157988
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2828193
• LogD (pH = 7.4): -0.88998026
• Log P: 0.79905224
• 摩尔折射率: 108.8333 cm^3
• 极化性: 37.4916 Å^3
• 极化表面积: 100.94 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: 3
• Log P: -0.3
• LOG S: -3.15
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5