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

• ChemBase编号: 484966
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1n(cc(n1)CN(C(=O)Nc1ccccc1)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)Nc1ccccc1)C
• InChI: InChI=1S/C17H23N7O2/c1-18-16(25)15-8-14(9-19-15)24-11-13(21-22-24)10-23(2)17(26)20-12-6-4-3-5-7-12/h3-7,11,14-15,19H,8-10H2,1-2H3,(H,18,25)(H,20,26)/t14-,15+/m1/s1
• InChIKey: JICREQXXOHZWEY-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.395535
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2136748
• LogD (pH = 7.4): -1.8207657
• Log P: -0.1318365
• 摩尔折射率: 108.5817 cm^3
• 极化性: 36.801857 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: -1.46
• LOG S: -1.87
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 5