(1S,6R)-3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 742764
• Molecular Formular: C15H19ClN2O2
• Molecular Mass: 294.77656
• Monoisotopic Mass: 294.11350554
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H19ClN2O2/c16-13-6-15-14(19-9-20-15)5-10(13)7-18-4-3-11-1-2-12(8-18)17-11/h5-6,11-12,17H,1-4,7-9H2/t11-,12+/m1/s1
• InChIKey: LXPCEMNFZFLLCD-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1363679
• LogD (pH = 7.4): -0.8926389
• Log P: 2.1912837
• Molar Refractivity: 77.6746 cm^3
• Polarizability: 30.991375 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -2.51
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2