8-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 388663
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C19H26N2O2/c22-18(16-13-15-5-1-2-6-17(15)20-14-16)21-10-3-7-19(9-11-21)8-4-12-23-19/h13-14H,1-12H2
• InChIKey: IVOFGARWVCLKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-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): 2.1450572
• LogD (pH = 7.4): 2.187283
• Log P: 2.187851
• 摩尔折射率: 90.382 cm^3
• 极化性: 34.555206 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: 1.84
• LOG S: -3.06
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1