2-(2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 315314
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H25N5O2/c26-18(27)15-2-8-22-17(14-15)16-3-9-23-19(24-16)25-12-1-4-20(7-13-25)5-10-21-11-6-20/h2-3,8-9,14,21H,1,4-7,10-13H2,(H,26,27)
• InChIKey: OWEJJVILLPGJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-[2-(3,9-diazaspiro[5.6]dodec-9-yl)pyrimidin-4-yl]isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6475186
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.039154664
• LogD (pH = 7.4): -0.034538046
• Log P: -0.034356248
• 摩尔折射率: 103.5853 cm^3
• 极化性: 40.54834 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.29
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3