2-[(1S,5R)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 669287
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C/C=C/c1ccc(cc1)OC)CC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C21H29N3O3/c1-22(2)20(25)15-24-18-9-8-17(21(24)26)13-23(14-18)12-4-5-16-6-10-19(27-3)11-7-16/h4-7,10-11,17-18H,8-9,12-15H2,1-3H3/b5-4+/t17-,18+/m0/s1
• InChIKey: XQMXWLLJAAZZSO-WYIDIVSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-3-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.53282
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7181341
• LogD (pH = 7.4): 0.906207
• Log P: 1.2429496
• Molar Refractivity: 106.6274 cm^3
• Polarizability: 40.9448 Å^3
• Polar Surface Area: 53.09 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: 1.55
• LOG S: -3.23
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6