[(1R,3S,3aS,6aR)-3-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 734530
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: [C@H]12[C@H](N[C@H]([C@H]1CN(C2)c1ccccc1)CO)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: OC[C@@H]1N[C@@H]([C@H]2[C@@H]1CN(C2)c1ccccc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H21ClN2O3/c21-16-7-19-18(25-11-26-19)6-13(16)20-15-9-23(12-4-2-1-3-5-12)8-14(15)17(10-24)22-20/h1-7,14-15,17,20,22,24H,8-11H2/t14-,15+,17-,20+/m0/s1
• InChIKey: DNJLSPKEYNINMH-NVALYEJGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,3aS,6aR)-3-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3S,3aS,6aR)-3-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-phenyl-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1R*,3S*,3aS*,6aR*)-3-(6-chloro-1,3-benzodioxol-5-yl)-5-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43957287
• LogD (pH = 7.4): 0.95777816
• Log P: 2.6522481
• Molar Refractivity: 99.6184 cm^3
• Polarizability: 38.980793 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -3.15
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 3