1-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 742133
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C1(=O)N(c2c(C(=O)N3C[C@H]4[C@@H](C3)CC=C(C4)C)cccc2)CCC(=O)N1
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C20H23N3O3/c1-13-6-7-14-11-22(12-15(14)10-13)19(25)16-4-2-3-5-17(16)23-9-8-18(24)21-20(23)26/h2-6,14-15H,7-12H2,1H3,(H,21,24,26)/t14-,15+/m1/s1
• InChIKey: DRYBQRRGULFBNP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-{2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl}-1,3-diazinane-2,4-dione
• Synonyms: 1-(2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}phenyl)dihydro-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4090122
• LogD (pH = 7.4): 1.4089323
• Log P: 1.4090134
• Molar Refractivity: 98.5742 cm^3
• Polarizability: 37.095863 Å^3
• Polar Surface Area: 69.72 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: -0.01
• LOG S: -3.08
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2