9-(2,8-dimethylquinoline-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 750744
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(nc2c(c1)cccc2C)C
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C21H26N2O3/c1-14-5-3-6-16-13-17(15(2)22-19(14)16)20(25)23-10-8-21(9-11-23)18(24)7-4-12-26-21/h3,5-6,13,18,24H,4,7-12H2,1-2H3
• InChIKey: DCPCQZGTQDGLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,8-dimethylquinoline-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(2,8-dimethylquinoline-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(2,8-dimethylquinolin-3-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7223436
• LogD (pH = 7.4): 1.7339516
• Log P: 1.7341018
• 摩尔折射率: 100.3524 cm^3
• 极化性: 39.73222 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 2.09
• LOG S: -3.57
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 1