3-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-7-methylquinolin-2-ol

• ChemBase编号: 441060
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1cc2ccc(cc2nc1O)C)C
• InChI: InChI=1S/C21H30N4O/c1-16-4-5-17-13-18(20(26)22-19(17)12-16)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: VUKPUUJJWXSVOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-7-methylquinolin-2-ol
• IUPAC传统名: 3-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-7-methylquinolin-2-ol
• 别名: 3-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]-7-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.712813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0032225
• LogD (pH = 7.4): -1.275073
• Log P: 2.4004161
• 摩尔折射率: 107.2484 cm^3
• 极化性: 42.740658 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: 1.96
• LOG S: -2.45
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 2