5-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-(adamantan-1-yl)pyrimidin-4-ol

• ChemBase编号: 762784
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2c(nc(C34CC5CC(C3)CC(C4)C5)nc2)O)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C21H28N4O2/c26-18-17(19(27)25-10-15-7-22-8-16(15)11-25)9-23-20(24-18)21-4-12-1-13(5-21)3-14(2-12)6-21/h9,12-16,22H,1-8,10-11H2,(H,23,24,26)/t12?,13?,14?,15-,16+,21?
• InChIKey: FYENCJCLLHFEFQ-AWPDPCMLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-(adamantan-1-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]-2-(adamantan-1-yl)pyrimidin-4-ol
• 别名: 2-(1-adamantyl)-5-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.689714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79902804
• LogD (pH = 7.4): -0.60176367
• Log P: 1.9790096
• 摩尔折射率: 102.5723 cm^3
• 极化性: 39.269604 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: 1.1
• LOG S: -2.83
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2