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

• ChemBase编号: 739054
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24(14-16-11-12-25(15-16)18-8-3-2-4-9-18)22(27)19-13-17-7-5-6-10-20(17)23-21(19)26/h2-4,8-9,13,16H,5-7,10-12,14-15H2,1H3,(H,23,26)
• InChIKey: FKJXHIBSJZMFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[(1-phenylpyrrolidin-3-yl)methyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-methyl-2-oxo-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0173132
• LogD (pH = 7.4): 2.1664464
• Log P: 2.1688287
• 摩尔折射率: 109.2269 cm^3
• 极化性: 40.681488 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.37
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4