3-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methylpyridin-2-ol

• ChemBase编号: 767210
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: c1(C(=O)N2CC3(CN(CCC4CCCCC4)CCC3)CC2)c(nc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(n1)O)C(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C23H35N3O2/c1-18-8-9-20(21(27)24-18)22(28)26-15-12-23(17-26)11-5-13-25(16-23)14-10-19-6-3-2-4-7-19/h8-9,19H,2-7,10-17H2,1H3,(H,24,27)
• InChIKey: VYOSKZLNOSEWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methylpyridin-2-ol
• IUPAC传统名: 3-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-6-methylpyridin-2-ol
• 别名: 3-{[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-6-methyl-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.311289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7306347
• LogD (pH = 7.4): 1.8692052
• Log P: 3.767472
• 摩尔折射率: 112.8634 cm^3
• 极化性: 43.44306 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.76
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4