(2S,4S)-4-(4-{[1-(2-chloro-5-fluorophenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 488199
• 分子式: C17H20ClFN6O2
• 平均质量: 394.8311032
• 单一同位素质量: 394.13202981
• SMILES: n1n(cc(n1)CN(C(=O)c1c(ccc(c1)F)Cl)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)c1cc(F)ccc1Cl)C
• InChI: InChI=1S/C17H20ClFN6O2/c1-20-16(26)15-6-12(7-21-15)25-9-11(22-23-25)8-24(2)17(27)13-5-10(19)3-4-14(13)18/h3-5,9,12,15,21H,6-8H2,1-2H3,(H,20,26)/t12-,15-/m0/s1
• InChIKey: VDROKNONQLFWTQ-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{[1-(2-chloro-5-fluorophenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-{[1-(2-chloro-5-fluorophenyl)-N-methylformamido]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(4-{[(2-chloro-5-fluorobenzoyl)(methyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

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): -2.520457
• LogD (pH = 7.4): -1.127557
• Log P: 0.5613856
• 摩尔折射率: 109.1416 cm^3
• 极化性: 37.133194 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: -0.67
• LOG S: -2.82
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5