7-[2-(pyridin-3-yl)quinoline-4-carbonyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 708639
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(C(=O)N2CC3(COCC3)CCC2)cc(nc2c1cccc2)c1cnccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cccnc1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C23H23N3O2/c27-22(26-11-4-8-23(15-26)9-12-28-16-23)19-13-21(17-5-3-10-24-14-17)25-20-7-2-1-6-18(19)20/h1-3,5-7,10,13-14H,4,8-9,11-12,15-16H2
• InChIKey: AAOVIUWUDZASMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(pyridin-3-yl)quinoline-4-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[2-(pyridin-3-yl)quinoline-4-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 4-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)-2-pyridin-3-ylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7031422
• LogD (pH = 7.4): 2.726155
• Log P: 2.7264583
• 摩尔折射率: 107.2644 cm^3
• 极化性: 43.8475 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -4.32
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2