[(3aS,6aS)-2-{2-methylthieno[3,2-d]pyrimidin-4-yl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 607686
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: c1(N2C[C@]3([C@@H](C2)CCC3)CO)c2c(nc(n1)C)ccs2
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C15H19N3OS/c1-10-16-12-4-6-20-13(12)14(17-10)18-7-11-3-2-5-15(11,8-18)9-19/h4,6,11,19H,2-3,5,7-9H2,1H3/t11-,15+/m1/s1
• InChIKey: UXGOTKDBFBWTFU-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8188977
• LogD (pH = 7.4): 2.8891363
• Log P: 2.8901103
• Molar Refractivity: 80.5127 cm^3
• Polarizability: 31.504717 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -4.21
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2