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

• ChemBase编号: 377900
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1([C@@](C[C@H](C(=O)N2CCCC2)[C@@H]1c1ccc(cc1)OC)(C(=O)OC)CC)C
• Canonical SMILES: COc1ccc(cc1)[C@H]1[C@H](C[C@@](N1C)(CC)C(=O)OC)C(=O)N1CCCC1
• InChI: InChI=1S/C21H30N2O4/c1-5-21(20(25)27-4)14-17(19(24)23-12-6-7-13-23)18(22(21)2)15-8-10-16(26-3)11-9-15/h8-11,17-18H,5-7,12-14H2,1-4H3/t17-,18-,21-/m0/s1
• InChIKey: LOVYPLMKQBMAKF-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(1-pyrrolidinylcarbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61403406
• LogD (pH = 7.4): 2.1724956
• Log P: 2.4385169
• 摩尔折射率: 103.3539 cm^3
• 极化性: 40.6724 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.91
• LOG S: -2.28
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3