8-(quinolin-5-ylmethyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 634589
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: c1(CN2CCC3(OCCC3)CCC2)c2c(nccc2)ccc1
• Canonical SMILES: c1cc(CN2CCCC3(CC2)CCCO3)c2c(c1)nccc2
• InChI: InChI=1S/C19H24N2O/c1-5-16(17-6-2-11-20-18(17)7-1)15-21-12-3-8-19(10-13-21)9-4-14-22-19/h1-2,5-7,11H,3-4,8-10,12-15H2
• InChIKey: ULLUOIMQTCDCGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(quinolin-5-ylmethyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(quinolin-5-ylmethyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-(quinolin-5-ylmethyl)-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): -0.08039103
• LogD (pH = 7.4): 1.6522726
• Log P: 2.880412
• 摩尔折射率: 89.0727 cm^3
• 极化性: 36.182198 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.21
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2