7-[4-methoxy-3-(morpholin-4-yl)benzoyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 751242
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)c2cc(N3CCOCC3)c(cc2)OC)CC2(COCC2)CCC1
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)C(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C20H28N2O4/c1-24-18-4-3-16(13-17(18)21-8-11-25-12-9-21)19(23)22-7-2-5-20(14-22)6-10-26-15-20/h3-4,13H,2,5-12,14-15H2,1H3
• InChIKey: JOFJWMJRKMCSNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-methoxy-3-(morpholin-4-yl)benzoyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[4-methoxy-3-(morpholin-4-yl)benzoyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-(4-methoxy-3-morpholin-4-ylbenzoyl)-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4852723
• LogD (pH = 7.4): 1.4852726
• Log P: 1.4852726
• 摩尔折射率: 100.7021 cm^3
• 极化性: 38.136772 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -3.5
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3