3-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2,4-dichlorophenol

• ChemBase ID: 420765
• Molecular Formular: C14H18Cl2N2O
• Molecular Mass: 301.21152
• Monoisotopic Mass: 300.07961857
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C14H18Cl2N2O/c1-17-5-4-9-6-18(8-12(9)17)7-10-11(15)2-3-13(19)14(10)16/h2-3,9,12,19H,4-8H2,1H3/t9-,12+/m0/s1
• InChIKey: UHTLAPGHRCIMEO-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2,4-dichlorophenol
• IUPAC Traditional name: 3-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-2,4-dichlorophenol
• Synonyms: 2,4-dichloro-3-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2611246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11844011
• LogD (pH = 7.4): 1.2931508
• Log P: 1.445292
• Molar Refractivity: 79.4617 cm^3
• Polarizability: 31.027618 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -1.66
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2