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

• ChemBase ID: 428796
• Molecular Formular: C17H25N3
• Molecular Mass: 271.4005
• Monoisotopic Mass: 271.20484782
• SMILES: N1(C[C@H]2[C@@H](C1)CC=C(C2)C)Cc1nc(ncc1)C(C)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H25N3/c1-12(2)17-18-7-6-16(19-17)11-20-9-14-5-4-13(3)8-15(14)10-20/h4,6-7,12,14-15H,5,8-11H2,1-3H3/t14-,15+/m1/s1
• InChIKey: CZELIHKZQYYLED-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.46507472
• LogD (pH = 7.4): 2.2540784
• Log P: 3.2746134
• Molar Refractivity: 83.8512 cm^3
• Polarizability: 32.246704 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -2.44
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3