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

• ChemBase ID: 781267
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H27N3O3/c1-20(2)19(23)12-21-8-15-3-5-16(11-21)22(10-15)9-14-4-6-17-18(7-14)25-13-24-17/h4,6-7,15-16H,3,5,8-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CULMJYQCUAUCQO-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-6-(1,3-benzodioxol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8491566
• LogD (pH = 7.4): -0.062472533
• Log P: 1.0734746
• Molar Refractivity: 95.9393 cm^3
• Polarizability: 37.693592 Å^3
• Polar Surface Area: 45.25 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: 1.3
• LOG S: -2.83
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 4