[(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(2-phenylphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 370018
• Molecular Formular: C24H32N2O
• Molecular Mass: 364.52368
• Monoisotopic Mass: 364.25146365
• SMILES: [C@@H]1(N[C@@]([C@@H]2[C@H]1CN(C2)C)(CC(C)C)CO)c1c(c2ccccc2)cccc1
• Canonical SMILES: OC[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccccc1c1ccccc1
• InChI: InChI=1S/C24H32N2O/c1-17(2)13-24(16-27)22-15-26(3)14-21(22)23(25-24)20-12-8-7-11-19(20)18-9-5-4-6-10-18/h4-12,17,21-23,25,27H,13-16H2,1-3H3/t21-,22+,23-,24+/m1/s1
• InChIKey: XQWAPSKEGMLKCG-QPXUXIHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(2-phenylphenyl)-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3S,3aS,6aR)-5-methyl-1-(2-methylpropyl)-3-(2-phenylphenyl)-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1R*,3S*,3aS*,6aR*)-3-biphenyl-2-yl-1-isobutyl-5-methyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8501784
• LogD (pH = 7.4): 0.060569163
• Log P: 3.715762
• Molar Refractivity: 111.9962 cm^3
• Polarizability: 45.711525 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.37
• LOG S: -4.58
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5