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

• ChemBase ID: 762784
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.689714
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79902804
• LogD (pH = 7.4): -0.60176367
• Log P: 1.9790096
• Molar Refractivity: 102.5723 cm^3
• Polarizability: 39.269604 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -2.83
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2