8-(quinolin-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 755448
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc3c(n1)cccc3)CCCO2
• InChI: InChI=1S/C19H22N2O2/c22-18-8-10-19(9-3-13-23-19)11-12-21(18)14-16-7-6-15-4-1-2-5-17(15)20-16/h1-2,4-7H,3,8-14H2
• InChIKey: BQFNMONIHBQRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(quinolin-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-(quinolin-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(2-quinolinylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0054119
• LogD (pH = 7.4): 2.009926
• Log P: 2.009984
• 摩尔折射率: 88.176 cm^3
• 极化性: 35.810516 Å^3
• 极化表面积: 42.43 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: 1.86
• LOG S: -3.05
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2