N,N-dimethyl-2-[(1S,5R)-6-[4-(propan-2-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 367294
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)C
• InChI: InChI=1S/C21H31N3O3/c1-15(2)27-19-9-6-17(7-10-19)21(26)24-12-16-5-8-18(24)13-23(11-16)14-20(25)22(3)4/h6-7,9-10,15-16,18H,5,8,11-14H2,1-4H3/t16-,18+/m0/s1
• InChIKey: VEQFTOADHFWKAN-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-6-[4-(propan-2-yloxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(4-isopropoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-6-(4-isopropoxybenzoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2392216
• LogD (pH = 7.4): 1.2257609
• Log P: 1.4225485
• Molar Refractivity: 106.1321 cm^3
• Polarizability: 40.89771 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.54