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

• ChemBase编号: 818345
• 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@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C21H28N4O2/c26-18-16(19(27)25-2-1-15-9-22-11-17(15)25)10-23-20(24-18)21-6-12-3-13(7-21)5-14(4-12)8-21/h10,12-15,17,22H,1-9,11H2,(H,23,24,26)/t12?,13?,14?,15-,17+,21?/m0/s1
• InChIKey: QXHGUFLSBWCTAJ-ROPYWWLVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.010297
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44140187
• LogD (pH = 7.4): 0.047419515
• Log P: 2.4819407
• 摩尔折射率: 102.2333 cm^3
• 极化性: 39.26957 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: 1.11
• LOG S: -2.83
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2