9-(3,5-dimethyl-1-benzofuran-2-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 789178
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C21H27NO4/c1-14-6-7-17-16(13-14)15(2)19(26-17)20(23)22-10-8-21(9-11-22)18(24-3)5-4-12-25-21/h6-7,13,18H,4-5,8-12H2,1-3H3
• InChIKey: XDWJMWPWSHQPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,5-dimethyl-1-benzofuran-2-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-(3,5-dimethyl-1-benzofuran-2-carbonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6807494
• LogD (pH = 7.4): 2.6807494
• Log P: 2.6807494
• 摩尔折射率: 100.3506 cm^3
• 极化性: 39.41436 Å^3
• 极化表面积: 51.91 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: 2.31
• LOG S: -3.78
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 2