(3aR,7aS)-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 393053
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: N1(C[C@@H]2[C@H](C1)CC=CC2)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H21N3S/c1-2-19-15-16-7-12(8-17-15)9-18-10-13-5-3-4-6-14(13)11-18/h3-4,7-8,13-14H,2,5-6,9-11H2,1H3/t13-,14+
• InChIKey: XPYFCBVBHZWXNV-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[2-(ethylthio)-5-pyrimidinyl]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17468372
• LogD (pH = 7.4): 1.5647748
• Log P: 2.7503982
• Molar Refractivity: 83.7683 cm^3
• Polarizability: 31.705091 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -2.58
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4