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

• ChemBase编号: 368490
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)Cc1ccc(cc1)O)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H28N2O4/c1-2-9-22-14-20(13-17(22)19(25)26)7-10-21(11-8-20)18(24)12-15-3-5-16(23)6-4-15/h3-6,17,23H,2,7-14H2,1H3,(H,25,26)
• InChIKey: JHGVDPKFOMLSEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.7057356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8218508
• LogD (pH = 7.4): -0.82541597
• Log P: -0.8219114
• 摩尔折射率: 99.0002 cm^3
• 极化性: 38.51463 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -4.7
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5