8-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 435369
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1cc(c(cc1)OC)OC)CC2)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H24N2O5/c1-19-12-18(25-17(19)22)6-8-20(9-7-18)16(21)11-13-4-5-14(23-2)15(10-13)24-3/h4-5,10H,6-9,11-12H2,1-3H3
• InChIKey: REEIQXYFELJYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,4-dimethoxyphenyl)acetyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5612964
• LogD (pH = 7.4): 0.56129646
• Log P: 0.56129646
• 摩尔折射率: 91.1741 cm^3
• 极化性: 35.487255 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.95
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4