N,N-dimethyl-2-[(1S,5R)-6-[(2E)-3-phenylprop-2-enoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 323783
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)/C=C/c2ccccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H27N3O2/c1-21(2)20(25)15-22-12-17-8-10-18(14-22)23(13-17)19(24)11-9-16-6-4-3-5-7-16/h3-7,9,11,17-18H,8,10,12-15H2,1-2H3/b11-9+/t17-,18+/m0/s1
• InChIKey: LPPJSWAKFNFKMD-QWXXHLNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-6-[(2E)-3-phenylprop-2-enoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[(1S,5R)-6-[(2E)-3-phenylprop-2-enoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N,N-dimethyl-2-{(1S*,5R*)-6-[(2E)-3-phenyl-2-propenoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5577229
• LogD (pH = 7.4): 1.0239114
• Log P: 1.3120943
• Molar Refractivity: 100.2472 cm^3
• Polarizability: 38.42715 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.78
• LOG S: -3.21
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4