ethyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-amido]piperidine-1-carboxylate

• ChemBase编号: 766171
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(C(=O)OCC)CC2)C1)Cc1cnccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C19H26N4O4/c1-2-27-19(26)22-8-5-16(6-9-22)21-18(25)15-10-17(24)23(13-15)12-14-4-3-7-20-11-14/h3-4,7,11,15-16H,2,5-6,8-10,12-13H2,1H3,(H,21,25)
• InChIKey: UGPRDHUAZZWVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.232966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.896222
• LogD (pH = 7.4): -0.8249572
• Log P: -0.82394755
• 摩尔折射率: 98.5096 cm^3
• 极化性: 38.131958 Å^3
• 极化表面积: 91.84 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: 1
• Log P: -0.98
• LOG S: -1.1
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6