methyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 587281
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C1(C(=O)N2CCN(C(=O)OC)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C17H22N4O4/c1-25-17(24)20-7-5-19(6-8-20)16(23)14-9-15(22)21(12-14)11-13-3-2-4-18-10-13/h2-4,10,14H,5-9,11-12H2,1H3
• InChIKey: DDMWEZCVBNCWFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]piperazine-1-carboxylate
• 别名: methyl 4-{[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2090404
• LogD (pH = 7.4): -1.1377757
• Log P: -1.136766
• 摩尔折射率: 89.2567 cm^3
• 极化性: 34.471317 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.39
• LOG S: -1.4
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4