2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 610608
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O3/c26-22(10-16-5-7-20-21(9-16)28-15-27-20)25-12-17-4-6-19(25)14-24(11-17)13-18-3-1-2-8-23-18/h1-3,5,7-9,17,19H,4,6,10-15H2/t17-,19+/m0/s1
• InChIKey: MNCGWHWCTHGMAF-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20044164
• LogD (pH = 7.4): 1.6762635
• Log P: 1.8801154
• Molar Refractivity: 104.5531 cm^3
• Polarizability: 41.17631 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -2.37
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 4