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

• ChemBase编号: 647432
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1n(cc(n1)CNC(=O)c1ccc(C(C)(C)C)cc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H28N6O2/c1-20(2,3)14-7-5-13(6-8-14)18(27)23-10-15-12-26(25-24-15)16-9-17(22-11-16)19(28)21-4/h5-8,12,16-17,22H,9-11H2,1-4H3,(H,21,28)(H,23,27)/t16-,17-/m0/s1
• InChIKey: UNPKLIJRMPPQPM-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.674851
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9458535
• LogD (pH = 7.4): -0.5530156
• Log P: 1.1360191
• 摩尔折射率: 117.8896 cm^3
• 极化性: 40.88224 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.44
• LOG S: -2.38
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 6