1,4-dimethyl-9-(2,6,8-trimethylquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 357090
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)N2CCC3(N(CCN(C3)C)C)CC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1cc(C)nc2c1cc(C)cc2C)C
• InChI: InChI=1S/C23H32N4O/c1-16-12-17(2)21-19(13-16)20(14-18(3)24-21)22(28)27-8-6-23(7-9-27)15-25(4)10-11-26(23)5/h12-14H,6-11,15H2,1-5H3
• InChIKey: JWZPCSITGMCQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-(2,6,8-trimethylquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-(2,6,8-trimethylquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-[(2,6,8-trimethylquinolin-4-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81133145
• LogD (pH = 7.4): 0.8017601
• Log P: 2.3848002
• 摩尔折射率: 114.9158 cm^3
• 极化性: 45.116096 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.62
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1