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

• ChemBase编号: 719633
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1n(cc(n1)CN(C(=O)Nc1ccc(C#N)cc1)C)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)Nc1ccc(cc1)C#N)C
• InChI: InChI=1S/C18H22N8O2/c1-20-17(27)16-7-15(9-21-16)26-11-14(23-24-26)10-25(2)18(28)22-13-5-3-12(8-19)4-6-13/h3-6,11,15-16,21H,7,9-10H2,1-2H3,(H,20,27)(H,22,28)/t15-,16-/m0/s1
• InChIKey: OEBBBWJCBKLRLF-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.103233
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3575783
• LogD (pH = 7.4): -1.9646692
• Log P: -0.2757403
• 摩尔折射率: 114.3033 cm^3
• 极化性: 38.651066 Å^3
• 极化表面积: 127.97 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: -1.53
• LOG S: -2.26
• 极化表面积: 127.97 Å^2
• 可自由旋转的化学键: 5