{[(1R,5S,6S)-3-[(3,5-dichloropyridin-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl}dimethylamine

• ChemBase ID: 405505
• Molecular Formular: C14H19Cl2N3
• Molecular Mass: 300.22676
• Monoisotopic Mass: 299.09560298
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)Cc1c(Cl)cncc1Cl
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C14H19Cl2N3/c1-18(2)5-9-10-6-19(7-11(9)10)8-12-13(15)3-17-4-14(12)16/h3-4,9-11H,5-8H2,1-2H3/t9-,10-,11+
• InChIKey: XQLJNLYTKJNCOS-RTCCRHLQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.3279948
• LogD (pH = 7.4): -0.82651913
• Log P: 1.7695488
• Molar Refractivity: 80.2615 cm^3
• Polarizability: 31.378866 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.86
• LOG S: -1.97
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 4