2-[(1S,5R)-6-[2-(3,4-dimethylphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 745112
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCOc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-16-5-8-20(11-17(16)2)26-10-9-24-13-18-6-7-19(24)14-23(12-18)15-21(25)22(3)4/h5,8,11,18-19H,6-7,9-10,12-15H2,1-4H3/t18-,19+/m0/s1
• InChIKey: SQKMFLZQNBPSPZ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-[2-(3,4-dimethylphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-[2-(3,4-dimethylphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-6-[2-(3,4-dimethylphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7185907
• LogD (pH = 7.4): 1.0285628
• Log P: 2.3966603
• Molar Refractivity: 106.1944 cm^3
• Polarizability: 41.280975 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.12
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6