2-acetyl-8-[3-(4-hydroxyphenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 397918
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)CCc1ccc(cc1)O)CC2)C(=O)C
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-14(23)22-13-20(12-17(22)19(26)27)8-10-21(11-9-20)18(25)7-4-15-2-5-16(24)6-3-15/h2-3,5-6,17,24H,4,7-13H2,1H3,(H,26,27)
• InChIKey: ZYZVHCRDAZWRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetyl-8-[3-(4-hydroxyphenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-acetyl-8-[3-(4-hydroxyphenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-acetyl-8-[3-(4-hydroxyphenyl)propanoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8213544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98050815
• LogD (pH = 7.4): -2.5547085
• Log P: 0.7011157
• 摩尔折射率: 98.5998 cm^3
• 极化性: 38.24199 Å^3
• 极化表面积: 98.15 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: 2
• Log P: 0.48
• LOG S: -1.76
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4