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

• ChemBase ID: 384847
• Molecular Formular: C16H23ClN2O
• Molecular Mass: 294.81962
• Monoisotopic Mass: 294.14989105
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1ccc(cc1)Cl)(CO)CC)CN(C2)C
• Canonical SMILES: CC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H23ClN2O/c1-3-16(10-20)14-9-19(2)8-13(14)15(18-16)11-4-6-12(17)7-5-11/h4-7,13-15,18,20H,3,8-10H2,1-2H3/t13-,14+,15-,16+/m1/s1
• InChIKey: SSONGFKJJGUCSI-QXSJWSMHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.76632
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4412553
• LogD (pH = 7.4): -1.3724625
• Log P: 1.9409934
• Molar Refractivity: 82.5152 cm^3
• Polarizability: 32.8148 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: 2.57
• LOG S: -2.54
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3