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

• ChemBase编号: 449113
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(c1c(nc(C23CC4CC(C2)CC(C3)C4)nc1)O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H27N3O3/c24-11-15-2-1-3-23(15)18(26)16-10-21-19(22-17(16)25)20-7-12-4-13(8-20)6-14(5-12)9-20/h10,12-15,24H,1-9,11H2,(H,21,22,25)/t12?,13?,14?,15-,20?/m0/s1
• InChIKey: MUVSDRIZEFRLGG-XACAWQSSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.861094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.093082
• LogD (pH = 7.4): 3.0929391
• Log P: 3.0930853
• 摩尔折射率: 97.761 cm^3
• 极化性: 37.269897 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.61
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 3