[(1R,3S,3aS,6aR)-3-(3-chloro-4-fluorophenyl)-1,5-diethyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 348110
• Molecular Formular: C17H24ClFN2O
• Molecular Mass: 326.8366632
• Monoisotopic Mass: 326.1561193
• SMILES: [C@@H]12[C@@H]([C@@](N[C@@H]1c1cc(c(cc1)F)Cl)(CO)CC)CN(C2)CC
• Canonical SMILES: CCN1C[C@@H]2[C@H](C1)[C@](N[C@@H]2c1ccc(c(c1)Cl)F)(CC)CO
• InChI: InChI=1S/C17H24ClFN2O/c1-3-17(10-22)13-9-21(4-2)8-12(13)16(20-17)11-5-6-15(19)14(18)7-11/h5-7,12-13,16,20,22H,3-4,8-10H2,1-2H3/t12-,13+,16-,17+/m1/s1
• InChIKey: BQXDMIICMMCIAT-GFOFROLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,3aS,6aR)-3-(3-chloro-4-fluorophenyl)-1,5-diethyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3S,3aS,6aR)-3-(3-chloro-4-fluorophenyl)-1,5-diethyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1R*,3S*,3aS*,6aR*)-3-(3-chloro-4-fluorophenyl)-1,5-diethyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.990764
• LogD (pH = 7.4): -0.8101729
• Log P: 2.4405034
• Molar Refractivity: 87.4802 cm^3
• Polarizability: 34.353344 Å^3
• Polar Surface Area: 35.5 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: 3.38
• LOG S: -3.46
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4