9-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 556061
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C)C(COc1ccccc1C)O
• InChI: InChI=1S/C20H28N2O4/c1-15-5-3-4-6-17(15)26-13-16(23)19(25)22-11-9-20(10-12-22)8-7-18(24)21(2)14-20/h3-6,16,23H,7-14H2,1-2H3
• InChIKey: WTSSAPMWUVHDHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.380047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85378623
• LogD (pH = 7.4): 0.8537818
• Log P: 0.8537864
• 摩尔折射率: 98.4623 cm^3
• 极化性: 38.30917 Å^3

Provided by Chembridge

• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.38