2-(adamantan-1-yl)-5-{2-azaspiro[4.4]nonane-2-carbonyl}pyrimidin-4-ol

• ChemBase编号: 625631
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2CC3(CC2)CCCC3)c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C23H31N3O2/c27-19-18(20(28)26-6-5-22(14-26)3-1-2-4-22)13-24-21(25-19)23-10-15-7-16(11-23)9-17(8-15)12-23/h13,15-17H,1-12,14H2,(H,24,25,27)
• InChIKey: WLONLSOYMDHRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-{2-azaspiro[4.4]nonane-2-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-{2-azaspiro[4.4]nonane-2-carbonyl}pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-(2-azaspiro[4.4]non-2-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.865599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.909415
• LogD (pH = 7.4): 4.909273
• Log P: 4.9094176
• 摩尔折射率: 108.068 cm^3
• 极化性: 41.416847 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.96
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2