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

• ChemBase编号: 550381
• 分子式: C19H25FN6O2
• 平均质量: 388.4392032
• 单一同位素质量: 388.20230229
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)c1cc(c(cc1)C)F)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)C(NC(=O)c1ccc(c(c1)F)C)(C)C
• InChI: InChI=1S/C19H25FN6O2/c1-11-5-6-12(7-14(11)20)17(27)23-19(2,3)16-10-26(25-24-16)13-8-15(22-9-13)18(28)21-4/h5-7,10,13,15,22H,8-9H2,1-4H3,(H,21,28)(H,23,27)/t13-,15+/m1/s1
• InChIKey: UDUXXZSFGLPYOV-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.21
• LOG S: -3.52
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 3
• LogD (pH = 5.5): -1.8325201
• LogD (pH = 7.4): -0.438149
• Log P: 1.2486163
• 摩尔折射率: 113.6885 cm^3
• 极化性: 38.765495 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
• Acid pKa: 14.484958
• 质子受体: 5