8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 588033
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1cc(c(cc1)OC)OC)CCC2)C
• Canonical SMILES: COc1ccc(cc1OC)CCC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C20H28N2O5/c1-21-14-20(27-19(21)24)9-4-11-22(12-10-20)18(23)8-6-15-5-7-16(25-2)17(13-15)26-3/h5,7,13H,4,6,8-12,14H2,1-3H3
• InChIKey: YPYSRHFOFNIYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[3-(3,4-dimethoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5232276
• LogD (pH = 7.4): 1.5232278
• Log P: 1.5232278
• 摩尔折射率: 100.4197 cm^3
• 极化性: 39.154358 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.68
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5