9-[3-(4-hydroxyphenyl)propanoyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 770111
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CCc1ccc(cc1)O)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)CCc2ccc(cc2)O)CCC1=O
• InChI: InChI=1S/C21H30N2O4/c24-15-1-12-23-16-21(9-8-20(23)27)10-13-22(14-11-21)19(26)7-4-17-2-5-18(25)6-3-17/h2-3,5-6,24-25H,1,4,7-16H2
• InChIKey: GLTDSDCRUWCRNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(4-hydroxyphenyl)propanoyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(4-hydroxyphenyl)propanoyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(4-hydroxyphenyl)propanoyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.646765
• LogD (pH = 7.4): 0.6434329
• Log P: 0.646808
• 摩尔折射率: 103.8829 cm^3
• 极化性: 40.14814 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.2
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6