methyl (2S,4S,5R)-4-[(2-ethoxy-2-oxoethyl)(methyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase编号: 654907
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1([C@H]([C@@H](C(=O)N(CC(=O)OCC)C)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: CCOC(=O)CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)OC)C
• InChI: InChI=1S/C21H30N2O5/c1-7-28-17(24)13-22(4)19(25)16-12-21(3,20(26)27-6)23(5)18(16)15-11-9-8-10-14(15)2/h8-11,16,18H,7,12-13H2,1-6H3/t16-,18-,21-/m0/s1
• InChIKey: SIPPPNMQDAHBQK-MDKPJZGXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-[(2-ethoxy-2-oxoethyl)(methyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-[(2-ethoxy-2-oxoethyl)(methyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-{[(2-ethoxy-2-oxoethyl)(methyl)amino]carbonyl}-1,2-dimethyl-5-(2-methylphenyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.036894813
• LogD (pH = 7.4): 1.6735413
• Log P: 2.161975
• 摩尔折射率: 105.4692 cm^3
• 极化性: 41.429718 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.8
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5