2-(adamantan-1-yl)-5-{2,8-diazaspiro[4.5]decane-2-carbonyl}pyrimidin-4-ol

• ChemBase编号: 453057
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)N2CC3(CC2)CCNCC3)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1CCC2(C1)CCNCC2
• InChI: InChI=1S/C23H32N4O2/c28-19-18(20(29)27-6-3-22(14-27)1-4-24-5-2-22)13-25-21(26-19)23-10-15-7-16(11-23)9-17(8-15)12-23/h13,15-17,24H,1-12,14H2,(H,25,26,28)
• InChIKey: HCBLTKHWKSNSBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-{2,8-diazaspiro[4.5]decane-2-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-{2,8-diazaspiro[4.5]decane-2-carbonyl}pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-(2,8-diazaspiro[4.5]dec-2-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.924236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03109045
• LogD (pH = 7.4): 0.8275151
• Log P: 3.0166764
• 摩尔折射率: 111.8984 cm^3
• 极化性: 42.945393 Å^3
• 极化表面积: 78.35 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: 1.94
• LOG S: -3.75
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2