(1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 704186
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c4c(c(cc3)OC)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C23H28N2O2/c1-27-22-11-9-17(20-4-2-3-5-21(20)22)13-24-14-18-8-10-19(15-24)25(23(18)26)12-16-6-7-16/h2-5,9,11,16,18-19H,6-8,10,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: DKPPBQYNLIEILB-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-methoxynaphthalen-1-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(4-methoxy-1-naphthyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.28255543
• LogD (pH = 7.4): 1.9972146
• Log P: 3.2846951
• Molar Refractivity: 107.0008 cm^3
• Polarizability: 43.02966 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.62
• LOG S: -4.95
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5