ethyl 4-({1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)piperidine-1-carboxylate

• ChemBase编号: 576919
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CC(C1)NC1CCN(C(=O)OCC)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C21H31N3O4/c1-3-28-21(26)23-12-9-17(10-13-23)22-18-14-20(25)24(15-18)11-8-16-4-6-19(27-2)7-5-16/h4-7,17-18,22H,3,8-15H2,1-2H3
• InChIKey: MGEKULKXWVHQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9995662
• LogD (pH = 7.4): -0.74833477
• Log P: 1.1360319
• 摩尔折射率: 106.7195 cm^3
• 极化性: 41.818787 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.29
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5