1-[(1S,5R)-6-[4-(diethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 579206
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)CC
• InChI: InChI=1S/C20H29N3O2/c1-4-21(5-2)18-10-7-17(8-11-18)20(25)23-13-16-6-9-19(23)14-22(12-16)15(3)24/h7-8,10-11,16,19H,4-6,9,12-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: FKEJAUYOSSZUJG-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-[4-(diethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-[4-(diethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (4-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenyl)diethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7097111
• LogD (pH = 7.4): 1.7366437
• Log P: 1.7369981
• Molar Refractivity: 100.9983 cm^3
• Polarizability: 37.989197 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: 2
• H Donor: 0
• Log P: 2.02
• LOG S: -3.43
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4