ethyl 4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-amido]piperidine-1-carboxylate

• ChemBase编号: 524009
• 分子式: C17H29N3O4
• 平均质量: 339.42986
• 单一同位素质量: 339.21580642
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(C(=O)OCC)CC2)C1)CC(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C17H29N3O4/c1-4-24-17(23)19-7-5-14(6-8-19)18-16(22)13-9-15(21)20(11-13)10-12(2)3/h12-14H,4-11H2,1-3H3,(H,18,22)
• InChIKey: FVLYKPDFWVTFPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-methylpropyl)-5-oxopyrrolidine-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-isobutyl-5-oxopyrrolidin-3-yl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.608225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08644529
• LogD (pH = 7.4): -0.08644508
• Log P: -0.08644508
• 摩尔折射率: 89.7981 cm^3
• 极化性: 34.963715 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.28
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6