2-cyclopropanecarbonyl-8-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 858944
• 分子式: C21H26N2O5
• 平均质量: 386.44154
• 单一同位素质量: 386.18417194
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C21H26N2O5/c1-28-16-6-4-14(5-7-16)18(24)22-10-8-21(9-11-22)12-17(20(26)27)23(13-21)19(25)15-2-3-15/h4-7,15,17H,2-3,8-13H2,1H3,(H,26,27)
• InChIKey: NKBBSRMVFAZIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.630631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.66377205
• LogD (pH = 7.4): -2.130048
• Log P: 1.202072
• 摩尔折射率: 101.8289 cm^3
• 极化性: 39.2176 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 0.59
• LOG S: -2.52
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4