8-methyl-3-[(3-phenylpyrrolidin-1-yl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 579895
• 分子式: C21H22N2O
• 平均质量: 318.41218
• 单一同位素质量: 318.17321333
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CC(CC1)c1ccccc1
• Canonical SMILES: O=c1[nH]c2c(cc1CN1CCC(C1)c1ccccc1)cccc2C
• InChI: InChI=1S/C21H22N2O/c1-15-6-5-9-17-12-19(21(24)22-20(15)17)14-23-11-10-18(13-23)16-7-3-2-4-8-16/h2-9,12,18H,10-11,13-14H2,1H3,(H,22,24)
• InChIKey: OAZIFCCZBWXUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-[(3-phenylpyrrolidin-1-yl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-methyl-3-[(3-phenylpyrrolidin-1-yl)methyl]-1H-quinolin-2-one
• 别名: 8-methyl-3-[(3-phenylpyrrolidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.69919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.45528957
• LogD (pH = 7.4): 1.7457377
• Log P: 3.8386638
• 摩尔折射率: 100.2866 cm^3
• 极化性: 37.473873 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.92
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3