2-(adamantan-1-yl)-5-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 405532
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(c1c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O)N1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H29N3O3/c25-5-3-16-2-1-4-24(16)19(27)17-12-22-20(23-18(17)26)21-9-13-6-14(10-21)8-15(7-13)11-21/h12-16,25H,1-11H2,(H,22,23,26)
• InChIKey: NHKWISXFDFELNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-5-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-(adamantan-1-yl)-5-[2-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.862964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1661375
• LogD (pH = 7.4): 3.1659954
• Log P: 3.1661408
• 摩尔折射率: 102.6264 cm^3
• 极化性: 39.104717 Å^3
• 极化表面积: 86.55 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.01
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4