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

• ChemBase编号: 675945
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2ccncc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)c1ccncc1
• InChI: InChI=1S/C19H23N3O4/c23-16(13-1-2-13)21-9-5-19(6-10-21)11-15(18(25)26)22(12-19)17(24)14-3-7-20-8-4-14/h3-4,7-8,13,15H,1-2,5-6,9-12H2,(H,25,26)
• InChIKey: UKEMTPKECCJDDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8612847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9426619
• LogD (pH = 7.4): -3.2586637
• Log P: -0.48041642
• 摩尔折射率: 93.2088 cm^3
• 极化性: 35.813896 Å^3
• 极化表面积: 90.81 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: 1
• Log P: -1.19
• LOG S: -2.1
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3