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

• ChemBase编号: 710665
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1n(cc(n1)CN(C(=O)CC(C)(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)CC(C)(C)C)C)C
• InChI: InChI=1S/C18H32N6O2/c1-12(2)20-17(26)15-7-14(9-19-15)24-11-13(21-22-24)10-23(6)16(25)8-18(3,4)5/h11-12,14-15,19H,7-10H2,1-6H3,(H,20,26)/t14-,15+/m1/s1
• InChIKey: JREZMSBHDZGSLK-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.953585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6155584
• LogD (pH = 7.4): -1.2221032
• Log P: 0.46601823
• 摩尔折射率: 110.8689 cm^3
• 极化性: 38.958714 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.72
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7