5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyridine-2,4-diol

• ChemBase编号: 520758
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC3(N(CC(C3)c3ccccc3)C)CC2)c(cc(nc1)O)O
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-23-14-16(15-5-3-2-4-6-15)12-21(23)7-9-24(10-8-21)20(27)17-13-22-19(26)11-18(17)25/h2-6,11,13,16H,7-10,12,14H2,1H3,(H2,22,25,26)
• InChIKey: GDHAOIFFXQJGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyridine-2,4-diol
• IUPAC传统名: 5-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane-8-carbonyl}pyridine-2,4-diol
• 别名: 5-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)carbonyl]-2,4-pyridinediol

理论计算性质

JChem

• Acid pKa: 8.713273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79628897
• LogD (pH = 7.4): 0.582879
• Log P: 1.6783782
• 摩尔折射率: 104.4965 cm^3
• 极化性: 39.638866 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.67
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 2