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

• ChemBase编号: 722148
• 分子式: C15H27N7O2
• 平均质量: 337.42058
• 单一同位素质量: 337.22262314
• SMILES: n1n(cc(n1)CN(C(=O)NC(C)(C)C)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)NC(C)(C)C)C
• InChI: InChI=1S/C15H27N7O2/c1-15(2,3)18-14(24)21(5)8-10-9-22(20-19-10)11-6-12(17-7-11)13(23)16-4/h9,11-12,17H,6-8H2,1-5H3,(H,16,23)(H,18,24)/t11-,12+/m1/s1
• InChIKey: MWWMJYTYBUYKOL-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.662859
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.177284
• LogD (pH = 7.4): -2.784375
• Log P: -1.0954453
• 摩尔折射率: 100.8289 cm^3
• 极化性: 34.60827 Å^3
• 极化表面积: 104.18 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: -1.71
• LOG S: -1.51
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5