2-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxylic acid

• ChemBase编号: 638419
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(N2CC3(CN(C(=O)CC3)C3CCCC3)CCC2)c(C(=O)O)cccn1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)c1ncccc1C(=O)O
• InChI: InChI=1S/C20H27N3O3/c24-17-8-10-20(14-23(17)15-5-1-2-6-15)9-4-12-22(13-20)18-16(19(25)26)7-3-11-21-18/h3,7,11,15H,1-2,4-6,8-10,12-14H2,(H,25,26)
• InChIKey: XLWRUKAWZFOVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-3-carboxylic acid
• 别名: 2-(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4436626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84351337
• LogD (pH = 7.4): 0.0089573255
• Log P: 0.883261
• 摩尔折射率: 99.3207 cm^3
• 极化性: 37.723835 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3