2,4-dichloro-3-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenol

• ChemBase ID: 593028
• Molecular Formular: C15H20Cl2N2O
• Molecular Mass: 315.2381
• Monoisotopic Mass: 314.09526863
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1c(c(ccc1Cl)O)Cl
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1c(Cl)ccc(c1Cl)O)C
• InChI: InChI=1S/C15H20Cl2N2O/c1-18(2)5-9-10-6-19(7-11(9)10)8-12-13(16)3-4-14(20)15(12)17/h3-4,9-11,20H,5-8H2,1-2H3/t9-,10-,11+
• InChIKey: HZLSGSZEXDGVPP-RTCCRHLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenol
• IUPAC Traditional name: 2,4-dichloro-3-{[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl}phenol
• Synonyms: 2,4-dichloro-3-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5848656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9324547
• LogD (pH = 7.4): 0.89591676
• Log P: 1.3049967
• Molar Refractivity: 84.3993 cm^3
• Polarizability: 32.864037 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -1.99
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4