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

• ChemBase编号: 554850
• 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)Cc1ccncc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C19H26N4O4/c1-2-27-19(26)22-9-5-16(6-10-22)21-18(25)15-11-17(24)23(13-15)12-14-3-7-20-8-4-14/h3-4,7-8,15-16H,2,5-6,9-13H2,1H3,(H,21,25)
• InChIKey: CBCYPJBJQDBHOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.231234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9335515
• LogD (pH = 7.4): -0.8255672
• Log P: -0.82394755
• 摩尔折射率: 98.5096 cm^3
• 极化性: 38.13171 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