1,9-dimethyl-4-(2,5,7-trimethylquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 561379
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(CC2)C)c1c2c(nc(c1)C)cc(cc2C)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cc(C)nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C23H32N4O/c1-16-12-17(2)21-19(14-18(3)24-20(21)13-16)22(28)27-11-10-26(5)23(15-27)6-8-25(4)9-7-23/h12-14H,6-11,15H2,1-5H3
• InChIKey: KMUDFYIXVCODIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-(2,5,7-trimethylquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,9-dimethyl-4-(2,5,7-trimethylquinoline-4-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,9-dimethyl-4-[(2,5,7-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): -1.5491573
• LogD (pH = 7.4): 0.76798266
• Log P: 2.3848002
• 摩尔折射率: 114.9158 cm^3
• 极化性: 45.114796 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: 2.78
• LOG S: -4.35
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1