(2S,4R)-4-(4-{[(dimethylcarbamoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 645125
• 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)N(C)C)C)[C@@H]1C[C@@H](C(=O)NC(C)C)NC1
• Canonical SMILES: CC(NC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CN(C(=O)N(C)C)C)C
• InChI: InChI=1S/C15H27N7O2/c1-10(2)17-14(23)13-6-12(7-16-13)22-9-11(18-19-22)8-21(5)15(24)20(3)4/h9-10,12-13,16H,6-8H2,1-5H3,(H,17,23)/t12-,13+/m1/s1
• InChIKey: CIGCKSWWJFHDLB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-{[(dimethylcarbamoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-{[(dimethylcarbamoyl)(methyl)amino]methyl}-1,2,3-triazol-1-yl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(4-{[[(dimethylamino)carbonyl](methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.953546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2339168
• LogD (pH = 7.4): -2.84045
• Log P: -1.1523459
• 摩尔折射率: 101.0874 cm^3
• 极化性: 34.60827 Å^3
• 极化表面积: 95.39 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: 2
• Log P: -1.35
• LOG S: -1.82
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 5