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

• ChemBase编号: 710135
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C21H26N2O3/c1-15-14-17(16-6-3-4-7-18(16)22-15)20(24)23-11-9-21(10-12-23)19(25-2)8-5-13-26-21/h3-4,6-7,14,19H,5,8-13H2,1-2H3
• InChIKey: NIWCIXHIBKNLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-(2-methylquinoline-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-(2-methylquinoline-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-[(2-methylquinolin-4-yl)carbonyl]-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): 1.8598937
• LogD (pH = 7.4): 1.8637574
• Log P: 1.863807
• 摩尔折射率: 100.0624 cm^3
• 极化性: 39.884777 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: 1.86
• LOG S: -3.37
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2