(2S,4R)-4-amino-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 394710
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1(nc(cc1C)C)c1c(CN2[C@H](C(=O)NC(C)C)C[C@H](C2)N)cc(cc1)F
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C20H28FN5O/c1-12(2)23-20(27)19-9-17(22)11-25(19)10-15-8-16(21)5-6-18(15)26-14(4)7-13(3)24-26/h5-8,12,17,19H,9-11,22H2,1-4H3,(H,23,27)/t17-,19+/m1/s1
• InChIKey: WJWKPHZINWKXIA-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.692257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.542359
• LogD (pH = 7.4): -0.43370134
• Log P: 1.5053686
• 摩尔折射率: 105.1526 cm^3
• 极化性: 40.68389 Å^3
• 极化表面积: 76.18 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: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.89
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 5