8-(3-hydroxybenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 411277
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(O)ccc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H26N2O4/c1-2-8-21-13-19(12-16(21)18(24)25)6-9-20(10-7-19)17(23)14-4-3-5-15(22)11-14/h3-5,11,16,22H,2,6-10,12-13H2,1H3,(H,24,25)
• InChIKey: JHGFILNFJOXZJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4122418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.80221593
• LogD (pH = 7.4): -0.81836474
• Log P: -0.802136
• 摩尔折射率: 94.9488 cm^3
• 极化性: 36.46682 Å^3
• 极化表面积: 81.08 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: 1.01
• LOG S: -4.08
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4