3-{1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-1-oxopropan-2-yl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 722634
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)C(n1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H23N3O4/c1-11(22-10-20-15-5-3-2-4-14(15)19(22)26)18(25)21-8-12-6-16(23)17(24)7-13(12)9-21/h2-5,10-13,16-17,23-24H,6-9H2,1H3/t11?,12-,13+,16+,17-
• InChIKey: WFQFAAPOWQCOJG-KYQOMENCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-1-oxopropan-2-yl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-1-oxopropan-2-yl}quinazolin-4-one
• Synonyms: 3-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-1-methyl-2-oxoethyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8970585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26603767
• LogD (pH = 7.4): -0.26490724
• Log P: -0.26489267
• Molar Refractivity: 96.9052 cm^3
• Polarizability: 36.284554 Å^3
• Polar Surface Area: 93.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.22
• LOG S: -2.93
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 2