methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 396947
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1([C@@](C[C@H](C(=O)N2CCCCC2)[C@@H]1c1ccc(cc1)F)(C(=O)OC)CC)C
• Canonical SMILES: COC(=O)[C@]1(CC)C[C@@H]([C@@H](N1C)c1ccc(cc1)F)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H29FN2O3/c1-4-21(20(26)27-3)14-17(19(25)24-12-6-5-7-13-24)18(23(21)2)15-8-10-16(22)11-9-15/h8-11,17-18H,4-7,12-14H2,1-3H3/t17-,18-,21-/m0/s1
• InChIKey: WZTINYUWRGGPOY-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-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(1-piperidinylcarbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6672276
• LogD (pH = 7.4): 3.035879
• Log P: 3.1834586
• 摩尔折射率: 101.7081 cm^3
• 极化性: 39.6656 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.69
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3