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

• ChemBase编号: 763077
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C20H24N2O5/c23-15-3-1-2-14(10-15)17(24)21-8-6-20(7-9-21)11-16(19(26)27)22(12-20)18(25)13-4-5-13/h1-3,10,13,16,23H,4-9,11-12H2,(H,26,27)
• InChIKey: PQYWJZHFCBAVBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6161873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82380754
• LogD (pH = 7.4): -2.2973144
• Log P: 1.056178
• 摩尔折射率: 97.3466 cm^3
• 极化性: 37.318733 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.41
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 3