(1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 610377
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2)N(C)C
• InChI: InChI=1S/C19H27N3O3/c1-20(2)19(23)22-12-15-3-5-16(13-22)21(11-15)10-14-4-6-17-18(9-14)25-8-7-24-17/h4,6,9,15-16H,3,5,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: PMJLHHOQMSOVBA-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9879676
• LogD (pH = 7.4): 0.71506405
• Log P: 1.1856818
• Molar Refractivity: 96.1709 cm^3
• Polarizability: 37.310036 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.46
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 2