(1S,5R)-3-benzoyl-6-[4-(prop-2-en-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 610227
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: N1(C(=O)c2ccc(cc2)CC=C)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: C=CCc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C24H26N2O2/c1-2-6-18-9-12-21(13-10-18)24(28)26-16-19-11-14-22(26)17-25(15-19)23(27)20-7-4-3-5-8-20/h2-5,7-10,12-13,19,22H,1,6,11,14-17H2/t19-,22+/m0/s1
• InChIKey: YSJNWZPODRJHLT-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzoyl-6-[4-(prop-2-en-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzoyl-6-[4-(prop-2-en-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(4-allylbenzoyl)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.868083
• LogD (pH = 7.4): 3.8680835
• Log P: 3.8680835
• Molar Refractivity: 112.0303 cm^3
• Polarizability: 42.303997 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.26
• LOG S: -3.86
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4