9-(2,6-dimethylquinoline-4-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 762871
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3OC)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C22H28N2O3/c1-15-6-7-19-17(13-15)18(14-16(2)23-19)21(25)24-10-8-22(9-11-24)20(26-3)5-4-12-27-22/h6-7,13-14,20H,4-5,8-12H2,1-3H3
• InChIKey: UODUVJAXEVLFOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylquinoline-4-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(2,6-dimethylquinoline-4-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(2,6-dimethylquinolin-4-yl)carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3720865
• LogD (pH = 7.4): 2.3771632
• Log P: 2.3772283
• 摩尔折射率: 105.1036 cm^3
• 极化性: 41.648613 Å^3
• 极化表面积: 51.66 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: 2.32
• LOG S: -3.87
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2