methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-{[2-(1H-pyrazol-1-yl)ethyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 515322
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCCn1nccc1)(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)[C@]1(CC)C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCCn1cccn1
• InChI: InChI=1S/C21H27FN4O3/c1-4-21(20(28)29-3)14-17(19(27)23-11-13-26-12-5-10-24-26)18(25(21)2)15-6-8-16(22)9-7-15/h5-10,12,17-18H,4,11,13-14H2,1-3H3,(H,23,27)/t17-,18-,21-/m0/s1
• InChIKey: OFIFWNGGNDZRDL-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8212657
• LogD (pH = 7.4): 2.1910048
• Log P: 2.3389974
• 摩尔折射率: 117.6618 cm^3
• 极化性: 41.29603 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.96
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6