8-(3-carboxy-6-methylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 690167
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(c1c(C(=O)O)ccc(n1)C)CC2
• Canonical SMILES: Cc1ccc(c(n1)N1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C20H25N3O5/c1-12-2-5-14(18(25)26)16(21-12)22-8-6-20(7-9-22)10-15(19(27)28)23(11-20)17(24)13-3-4-13/h2,5,13,15H,3-4,6-11H2,1H3,(H,25,26)(H,27,28)
• InChIKey: JKBIPHYYOYDCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-carboxy-6-methylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(3-carboxy-6-methylpyridin-2-yl)-2-cyclopropanecarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(3-carboxy-6-methyl-2-pyridinyl)-2-(cyclopropylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5963798
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7585487
• LogD (pH = 7.4): -4.542146
• Log P: -0.8189833
• 摩尔折射率: 100.9268 cm^3
• 极化性: 38.24909 Å^3
• 极化表面积: 111.04 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: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.56
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 4