3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 401846
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1cc2cc(C)cc(c2[nH]c1=O)C
• InChI: InChI=1S/C17H23N3O/c1-11-5-12(2)16-14(6-11)7-15(17(21)19-16)10-20-4-3-13(8-18)9-20/h5-7,13H,3-4,8-10,18H2,1-2H3,(H,19,21)
• InChIKey: JYHAXZXOUUCOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 3-{[3-(aminomethyl)pyrrolidin-1-yl]methyl}-6,8-dimethylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.8973806
• LogD (pH = 7.4): -1.7060192
• Log P: 1.7162776
• 摩尔折射率: 88.7202 cm^3
• 极化性: 33.063583 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.08
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 3