2-[(1S,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 560308
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)CC(=O)N(C)C)cc2c1OCO2
• InChI: InChI=1S/C20H29N3O4/c1-21(2)19(24)12-22-8-14-4-5-16(11-22)23(9-14)10-15-6-17(25-3)20-18(7-15)26-13-27-20/h6-7,14,16H,4-5,8-13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: AQKMTBBFWVMOTM-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.9067606
• LogD (pH = 7.4): -0.11756651
• Log P: 0.9158033
• Molar Refractivity: 102.4025 cm^3
• Polarizability: 40.223606 Å^3
• Polar Surface Area: 54.48 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: 1.46
• LOG S: -3.18
• Polar Surface Area: 54.48 Å^2
• Rotatable Bonds: 5