2-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 454977
• 分子式: C15H18N2O
• 平均质量: 242.31622
• 单一同位素质量: 242.14191321
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC1CNCC1
• Canonical SMILES: O=c1cc(C)n(c2c1cccc2)CC1CNCC1
• InChI: InChI=1S/C15H18N2O/c1-11-8-15(18)13-4-2-3-5-14(13)17(11)10-12-6-7-16-9-12/h2-5,8,12,16H,6-7,9-10H2,1H3
• InChIKey: RWGRNFYYXGDNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-(pyrrolidin-3-ylmethyl)quinolin-4-one
• 别名: 2-methyl-1-(pyrrolidin-3-ylmethyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.082365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5510991
• LogD (pH = 7.4): -1.3933923
• Log P: 1.6892821
• 摩尔折射率: 75.3472 cm^3
• 极化性: 27.92501 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.53
• LOG S: -1.27
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 2