methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-4-[(2-hydroxyethyl)(methyl)carbamoyl]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 355452
• 分子式: C19H27FN2O4
• 平均质量: 366.4270832
• 单一同位素质量: 366.19548557
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)F)C(=O)N(CCO)C)(C(=O)OC)CC)C
• Canonical SMILES: OCCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)F)C)(CC)C(=O)OC)C
• InChI: InChI=1S/C19H27FN2O4/c1-5-19(18(25)26-4)12-15(17(24)21(2)10-11-23)16(22(19)3)13-6-8-14(20)9-7-13/h6-9,15-16,23H,5,10-12H2,1-4H3/t15-,16-,19-/m0/s1
• InChIKey: MLGUBSJWNAGKQZ-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07529807
• LogD (pH = 7.4): 1.4792949
• Log P: 1.6429905
• 摩尔折射率: 95.8584 cm^3
• 极化性: 37.36728 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.39
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5