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

• ChemBase编号: 328317
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: n1n(cc(n1)CN(C(=O)c1cc(Cl)ccc1)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)c1cccc(c1)Cl)C
• InChI: InChI=1S/C17H21ClN6O2/c1-19-16(25)15-7-14(8-20-15)24-10-13(21-22-24)9-23(2)17(26)11-4-3-5-12(18)6-11/h3-6,10,14-15,20H,7-9H2,1-2H3,(H,19,25)/t14-,15+/m1/s1
• InChIKey: DSLOMJXVZZPIBD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-{[1-(3-chlorophenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-{[1-(3-chlorophenyl)-N-methylformamido]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-(4-{[(3-chlorobenzoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.010474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6631591
• LogD (pH = 7.4): -1.270259
• Log P: 0.41868365
• 摩尔折射率: 108.9252 cm^3
• 极化性: 37.364193 Å^3
• 极化表面积: 92.15 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: -1.18
• LOG S: -2.25
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5