[(3aS,6aS)-2-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 693330
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: N1(C(=O)c2cnc(nc2)c2ccncc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H20N4O2/c23-12-18-5-1-2-15(18)10-22(11-18)17(24)14-8-20-16(21-9-14)13-3-6-19-7-4-13/h3-4,6-9,15,23H,1-2,5,10-12H2/t15-,18+/m1/s1
• InChIKey: ILELSXAXXREYJM-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6713914
• LogD (pH = 7.4): 0.67331135
• Log P: 0.6733359
• Molar Refractivity: 100.3041 cm^3
• Polarizability: 34.65494 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.41
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 3