3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 644592
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1C2CCN(CC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN2CCC1CC2
• InChI: InChI=1S/C18H23N3O/c1-13-2-3-14-11-15(18(22)19-17(14)10-13)12-21-9-8-20-6-4-16(21)5-7-20/h2-3,10-11,16H,4-9,12H2,1H3,(H,19,22)
• InChIKey: PCWIWLVQURWLCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{1,4-diazabicyclo[3.2.2]nonan-4-ylmethyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-(1,4-diazabicyclo[3.2.2]non-4-ylmethyl)-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.902116
• LogD (pH = 7.4): -0.2634283
• Log P: 1.7893708
• 摩尔折射率: 91.6611 cm^3
• 极化性: 34.25204 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.46
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2