8-(2,6,8-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 572234
• 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(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C22H28N2O2/c1-15-12-16(2)20-18(13-15)19(14-17(3)23-20)21(25)24-9-4-6-22(8-10-24)7-5-11-26-22/h12-14H,4-11H2,1-3H3
• InChIKey: GRFPGWYPPUPXET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6,8-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(2,6,8-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(2,6,8-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): 3.3901258
• LogD (pH = 7.4): 3.3951561
• Log P: 3.3952208
• 摩尔折射率: 104.0757 cm^3
• 极化性: 40.89228 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