N-[1-(hydroxymethyl)cycloheptyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 630812
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC(C(=O)NC2(CO)CCCCCC2)C1)Cc1ccncc1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O3/c23-14-19(7-3-1-2-4-8-19)21-18(25)16-11-17(24)22(13-16)12-15-5-9-20-10-6-15/h5-6,9-10,16,23H,1-4,7-8,11-14H2,(H,21,25)
• InChIKey: PRCARHZAGOQVMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cycloheptyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[1-(hydroxymethyl)cycloheptyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)cycloheptyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.816668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.31415477
• LogD (pH = 7.4): 0.42213902
• Log P: 0.42375877
• 摩尔折射率: 94.2122 cm^3
• 极化性: 36.803223 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -1.75
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5