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

• ChemBase编号: 699828
• 分子式: C17H20F2N6O2
• 平均质量: 378.3765064
• 单一同位素质量: 378.16158035
• SMILES: n1n(cc(n1)CN(C(=O)c1c(c(F)ccc1)F)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(c1F)F)C
• InChI: InChI=1S/C17H20F2N6O2/c1-20-16(26)14-6-11(7-21-14)25-9-10(22-23-25)8-24(2)17(27)12-4-3-5-13(18)15(12)19/h3-5,9,11,14,21H,6-8H2,1-2H3,(H,20,26)/t11-,14-/m0/s1
• InChIKey: UREHSSAXVWGLQO-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{[1-(2,3-difluorophenyl)-N-methylformamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-{[1-(2,3-difluorophenyl)-N-methylformamido]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(4-{[(2,3-difluorobenzoyl)(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): -2.9817998
• LogD (pH = 7.4): -1.5888999
• Log P: 0.100042835
• 摩尔折射率: 104.5532 cm^3
• 极化性: 34.952408 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: -2.19
• LOG S: -1.4
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5