2-[3-(2-hydroxyphenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 849837
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)CCc2c(O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCc1ccccc1O
• InChI: InChI=1S/C18H24N2O3/c1-19-11-4-9-18(17(19)23)10-12-20(13-18)16(22)8-7-14-5-2-3-6-15(14)21/h2-3,5-6,21H,4,7-13H2,1H3
• InChIKey: QIXUTMFHHSELCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-hydroxyphenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(2-hydroxyphenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(2-hydroxyphenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 9.365889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3442569
• LogD (pH = 7.4): 1.3396713
• Log P: 1.344316
• 摩尔折射率: 88.176 cm^3
• 极化性: 33.99729 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.02
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3