[(3aS,6aS)-2-[2-(1H-indol-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 683645
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: c1(c2nc(N3C[C@]4([C@@H](C3)CCC4)CO)c3c(n2)CNC3)c[nH]c2c1cccc2
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N5O/c28-13-22-7-3-4-14(22)11-27(12-22)21-17-8-23-10-19(17)25-20(26-21)16-9-24-18-6-2-1-5-15(16)18/h1-2,5-6,9,14,23-24,28H,3-4,7-8,10-13H2/t14-,22+/m1/s1
• InChIKey: GCDCUJBZLLUJGT-PEBXRYMYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56888
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9292537
• LogD (pH = 7.4): 2.6102958
• Log P: 3.046958
• Molar Refractivity: 120.6982 cm^3
• Polarizability: 43.554802 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.87
• LOG S: -1.67
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 3