methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 770649
• 分子式: C20H24F2N4O3
• 平均质量: 406.4263664
• 单一同位素质量: 406.18164709
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1c(nn(c1)C)C)c1c(c(F)ccc1)F)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1F)F)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C20H24F2N4O3/c1-11-12(10-25(2)24-11)9-23-19(27)14-8-16(20(28)29-4)26(3)18(14)13-6-5-7-15(21)17(13)22/h5-7,10,14,16,18H,8-9H2,1-4H3,(H,23,27)/t14-,16-,18-/m0/s1
• InChIKey: ABJBFABHITYGTP-ZVZYQTTQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]carbamoyl}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2,3-difluorophenyl)-4-{[(1,3-dimethylpyrazol-4-yl)methyl]carbamoyl}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.0143795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2452375
• LogD (pH = 7.4): 1.574221
• Log P: 1.5805334
• 摩尔折射率: 113.756 cm^3
• 极化性: 39.04735 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.46
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5