[(3aS,6aS)-2-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 834600
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: c1(N2C[C@]3([C@@H](C2)CCC3)CO)c2c(nc(n1)C)CNC2
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nc(C)nc2c1CNC2
• InChI: InChI=1S/C15H22N4O/c1-10-17-13-6-16-5-12(13)14(18-10)19-7-11-3-2-4-15(11,8-19)9-20/h11,16,20H,2-9H2,1H3/t11-,15+/m1/s1
• InChIKey: XUCGKOGTQURVKO-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-{2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059844
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.82169837
• LogD (pH = 7.4): 0.7760951
• Log P: 1.0844197
• Molar Refractivity: 78.825 cm^3
• Polarizability: 29.810524 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.62
• LOG S: 0.34
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 2