2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 747000
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1nc3c(c(c1)O)cc(cc3)C)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C21H30N4O/c1-16-4-5-19-18(12-16)20(26)13-17(22-19)14-25-8-6-21(7-9-25)15-23(2)10-11-24(21)3/h4-5,12-13H,6-11,14-15H2,1-3H3,(H,22,26)
• InChIKey: CAKPGMUWPQEAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-6-methylquinolin-4-ol
• 别名: 2-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.429777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2805703
• LogD (pH = 7.4): -0.18166043
• Log P: 1.8182044
• 摩尔折射率: 106.4127 cm^3
• 极化性: 42.739777 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.88
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 2