(3aR,7aS)-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 340482
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)C[C@@H]2[C@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C18H18N4O/c23-18(22-11-14-4-1-2-5-15(14)12-22)16-9-20-17(21-10-16)13-6-3-7-19-8-13/h1-3,6-10,14-15H,4-5,11-12H2/t14-,15+
• InChIKey: LOALHKRIZUVYOS-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6133069
• LogD (pH = 7.4): 1.621516
• Log P: 1.621622
• Molar Refractivity: 99.8489 cm^3
• Polarizability: 33.790676 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.43
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2