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

• ChemBase编号: 521963
• 分子式: C18H22F2N6O2
• 平均质量: 392.4030864
• 单一同位素质量: 392.17723041
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)c1c(c(F)ccc1)F)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1cccc(c1F)F)(C)C
• InChI: InChI=1S/C18H22F2N6O2/c1-18(2,23-16(27)11-5-4-6-12(19)15(11)20)14-9-26(25-24-14)10-7-13(22-8-10)17(28)21-3/h4-6,9-10,13,22H,7-8H2,1-3H3,(H,21,28)(H,23,27)/t10-,13-/m0/s1
• InChIKey: QKUUZWDPGOJZJJ-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-{2-[(2,3-difluorophenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-{2-[(2,3-difluorophenyl)formamido]propan-2-yl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(4-{1-[(2,3-difluorobenzoyl)amino]-1-methylethyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.695179
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2032368
• LogD (pH = 7.4): -0.80886185
• Log P: 0.8778969
• 摩尔折射率: 108.8637 cm^3
• 极化性: 36.771095 Å^3
• 极化表面积: 100.94 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: -0.71
• LOG S: -2.76
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5