methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 409086
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)NCc1ncncc1)(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)[C@]1(CC)C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)NCc1ccncn1
• InChI: InChI=1S/C21H25FN4O3/c1-4-21(20(28)29-3)11-17(19(27)24-12-16-9-10-23-13-25-16)18(26(21)2)14-5-7-15(22)8-6-14/h5-10,13,17-18H,4,11-12H2,1-3H3,(H,24,27)/t17-,18-,21-/m0/s1
• InChIKey: UOGMELXXYWCQCU-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-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-{[(4-pyrimidinylmethyl)amino]carbonyl}-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.325528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52882594
• LogD (pH = 7.4): 1.8595526
• Log P: 1.9918511
• 摩尔折射率: 105.4241 cm^3
• 极化性: 40.855762 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.48
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5