3-{[2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 645810
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1C(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN1Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C18H24N2O2/c1-3-18(12-21)7-4-8-20(18)11-15-10-14-6-5-13(2)9-16(14)19-17(15)22/h5-6,9-10,21H,3-4,7-8,11-12H2,1-2H3,(H,19,22)
• InChIKey: JWKKINSZYDUECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-{[2-ethyl-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.5334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8327298
• LogD (pH = 7.4): 0.5549526
• Log P: 2.5126512
• 摩尔折射率: 90.8447 cm^3
• 极化性: 34.065384 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.31
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4