8-(2,7,8-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 560096
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC3(CC2)CCCO3)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H28N2O2/c1-15-6-7-18-19(14-16(2)23-20(18)17(15)3)21(25)24-11-4-8-22(10-12-24)9-5-13-26-22/h6-7,14H,4-5,8-13H2,1-3H3
• InChIKey: KUCNWAHJZGWIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,7,8-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(2,7,8-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(2,7,8-trimethylquinolin-4-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3859572
• LogD (pH = 7.4): 3.395103
• Log P: 3.3952208
• 摩尔折射率: 104.0757 cm^3
• 极化性: 40.89208 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.16
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1