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

• ChemBase编号: 375752
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)N(CC)C)(C(=O)OC)CC)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1[C@H](C[C@@](N1C)(CC)C(=O)OC)C(=O)N(CC)C
• InChI: InChI=1S/C20H30N2O4/c1-7-20(19(24)26-6)13-16(18(23)21(3)8-2)17(22(20)4)14-9-11-15(25-5)12-10-14/h9-12,16-17H,7-8,13H2,1-6H3/t16-,17-,20-/m0/s1
• InChIKey: VTYQSDFIQVLOSV-ZWOKBUDYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5073016
• LogD (pH = 7.4): 2.0950532
• Log P: 2.3895273
• 摩尔折射率: 100.5615 cm^3
• 极化性: 39.55798 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 3.12
• LOG S: -2.06
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3