[(1S,3S,3aS,6aR)-5-methyl-3-(naphthalen-1-yl)-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 414653
• Molecular Formular: C24H26N2O
• Molecular Mass: 358.47604
• Monoisotopic Mass: 358.20451346
• SMILES: [C@H]12[C@H]([C@H](N[C@@]1(c1ccccc1)CO)c1c3c(ccc1)cccc3)CN(C2)C
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cccc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C24H26N2O/c1-26-14-21-22(15-26)24(16-27,18-10-3-2-4-11-18)25-23(21)20-13-7-9-17-8-5-6-12-19(17)20/h2-13,21-23,25,27H,14-16H2,1H3/t21-,22+,23-,24-/m1/s1
• InChIKey: YMHMYUYWVASCDG-UEQSERJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,3S,3aS,6aR)-5-methyl-3-(naphthalen-1-yl)-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1S,3S,3aS,6aR)-5-methyl-3-(naphthalen-1-yl)-1-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1S*,3S*,3aS*,6aR*)-5-methyl-3-(1-naphthyl)-1-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3157685
• LogD (pH = 7.4): -0.051659517
• Log P: 3.1715684
• Molar Refractivity: 109.5006 cm^3
• Polarizability: 44.499535 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.68
• LOG S: -3.94
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3