(1S,5R)-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 834472
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(Cc2c(cc3c(c2)OCO3)OC)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: COc1cc2OCOc2cc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-26-20-8-22-21(27-15-28-22)7-18(20)13-25-12-17-4-5-19(25)14-24(11-17)10-16-3-2-6-23-9-16/h2-3,6-9,17,19H,4-5,10-15H2,1H3/t17-,19+/m0/s1
• InChIKey: KBBVNSMCJVBQIW-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.81113297
• LogD (pH = 7.4): 1.2751416
• Log P: 2.3042111
• Molar Refractivity: 107.158 cm^3
• Polarizability: 42.166264 Å^3
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.85
• LOG S: -1.25
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 5