9-(2,8-dimethylquinoline-3-carbonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 721174
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2CCC3(N(CCN(C3)C)C)CC2)c(nc2c(c1)cccc2C)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1cc2cccc(c2nc1C)C)C
• InChI: InChI=1S/C22H30N4O/c1-16-6-5-7-18-14-19(17(2)23-20(16)18)21(27)26-10-8-22(9-11-26)15-24(3)12-13-25(22)4/h5-7,14H,8-13,15H2,1-4H3
• InChIKey: LIJQRCURKCEQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,8-dimethylquinoline-3-carbonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(2,8-dimethylquinoline-3-carbonyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(2,8-dimethylquinolin-3-yl)carbonyl]-1,4-dimethyl-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): -1.3294569
• LogD (pH = 7.4): 0.29109102
• Log P: 1.8713789
• 摩尔折射率: 109.8746 cm^3
• 极化性: 43.349606 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: -3.52
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1