1-methyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 650701
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-25-21-10-6-5-9-18(21)15-20(23(25)28)22(27)24-12-14-26-13-11-19(16-26)17-7-3-2-4-8-17/h2-4,7-8,15,19H,5-6,9-14,16H2,1H3,(H,24,27)
• InChIKey: FIZKLZNBAJKLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: 1-methyl-2-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.509081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8105559
• LogD (pH = 7.4): 0.92836225
• Log P: 2.1165323
• 摩尔折射率: 113.2858 cm^3
• 极化性: 42.83363 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.02
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5