8-(2-methylquinolin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 601634
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(N2CCC3(CC(=O)NC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C18H21N3O/c1-13-10-16(14-4-2-3-5-15(14)20-13)21-8-6-18(7-9-21)11-17(22)19-12-18/h2-5,10H,6-9,11-12H2,1H3,(H,19,22)
• InChIKey: LEIBYHXZZMFCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylquinolin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(2-methylquinolin-4-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(2-methylquinolin-4-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.608857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20352277
• LogD (pH = 7.4): 0.3919932
• Log P: 1.586613
• 摩尔折射率: 86.6638 cm^3
• 极化性: 34.338627 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.15
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1