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

• ChemBase编号: 570184
• 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(Cc1ccc(C(=O)O)cc1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc(cc1)C(=O)O)C1CC1
• InChI: InChI=1S/C21H26N2O5/c24-18(15-5-6-15)23-13-21(11-17(23)20(27)28)7-9-22(10-8-21)12-14-1-3-16(4-2-14)19(25)26/h1-4,15,17H,5-13H2,(H,25,26)(H,27,28)
• InChIKey: ITEXEZCKANHDFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3165452
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6519723
• LogD (pH = 7.4): -4.277648
• Log P: -1.4342768
• 摩尔折射率: 102.2928 cm^3
• 极化性: 39.543594 Å^3
• 极化表面积: 98.15 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.92
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5