1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)-2-phenylpropan-1-one

• ChemBase ID: 586223
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1(C(=O)C(Cc2ccc(cc2)O)c2ccccc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: Oc1ccc(cc1)CC(C(=O)N1C[C@@H]2[C@H](C1)CNC2)c1ccccc1
• InChI: InChI=1S/C21H24N2O2/c24-19-8-6-15(7-9-19)10-20(16-4-2-1-3-5-16)21(25)23-13-17-11-22-12-18(17)14-23/h1-9,17-18,20,22,24H,10-14H2/t17-,18+,20?
• InChIKey: SDOKOJNGVOSFDC-UFRUDQCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)-2-phenylpropan-1-one
• IUPAC Traditional name: 1-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)-2-phenylpropan-1-one
• Synonyms: 4-{3-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-3-oxo-2-phenylpropyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.49542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9765444
• LogD (pH = 7.4): -0.6427411
• Log P: 1.0571612
• Molar Refractivity: 98.5474 cm^3
• Polarizability: 38.382988 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.12
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4