(2S,4S)-N-methyl-4-(4-{2-[(2,4,6-trimethylphenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 634059
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)c1c(cc(cc1C)C)C)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1c(C)cc(cc1C)C)(C)C
• InChI: InChI=1S/C21H30N6O2/c1-12-7-13(2)18(14(3)8-12)20(29)24-21(4,5)17-11-27(26-25-17)15-9-16(23-10-15)19(28)22-6/h7-8,11,15-16,23H,9-10H2,1-6H3,(H,22,28)(H,24,29)/t15-,16-/m0/s1
• InChIKey: PFPLKPHXUSKVMP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-methyl-4-(4-{2-[(2,4,6-trimethylphenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-methyl-4-(4-{2-[(2,4,6-trimethylphenyl)formamido]propan-2-yl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(4-{1-[(mesitylcarbonyl)amino]-1-methylethyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.163518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9483794
• LogD (pH = 7.4): 0.44599175
• Log P: 2.1327572
• 摩尔折射率: 123.5545 cm^3
• 极化性: 42.5717 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: 0.83
• LOG S: -2.81
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5