1-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 691073
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H21N3O2/c1-11-7-12(2)19(16(21)17-11)10-15(20)18-8-13-5-3-4-6-14(13)9-18/h3-4,7,13-14H,5-6,8-10H2,1-2H3/t13-,14+
• InChIKey: PEWOSJWVBPPXPD-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-4,6-dimethyl-2(1H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.222158
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35304296
• LogD (pH = 7.4): 0.35304314
• Log P: 0.35304314
• Molar Refractivity: 82.9719 cm^3
• Polarizability: 30.683037 Å^3
• Polar Surface Area: 52.98 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.11
• LOG S: -2.24
• Polar Surface Area: 55.2 Å^2