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

• ChemBase编号: 777285
• 分子式: C22H31FN2O4
• 平均质量: 406.4909432
• 单一同位素质量: 406.2267857
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)N[C@@H]1CC[C@H](CC1)O)(C(=O)OC)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)N[C@@H]1CC[C@H](CC1)O)C(=O)OC
• InChI: InChI=1S/C22H31FN2O4/c1-4-22(21(28)29-3)13-18(20(27)24-16-9-11-17(26)12-10-16)19(25(22)2)14-5-7-15(23)8-6-14/h5-8,16-19,26H,4,9-13H2,1-3H3,(H,24,27)/t16-,17-,18-,19-,22-/m0/s1
• InChIKey: YIUKBPRMNYSMKX-SHUHUVMISA-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-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-4-{[(trans-4-hydroxycyclohexyl)amino]carbonyl}-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.791412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0618273
• LogD (pH = 7.4): 2.3904545
• Log P: 2.5219684
• 摩尔折射率: 107.3531 cm^3
• 极化性: 42.148758 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.93
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4