(1S,5R)-6-(cyclobutylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 609723
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c4c(ccc3)cccc4)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H26N2O2/c26-22-18-11-12-19(25(22)13-16-5-3-6-16)15-24(14-18)23(27)21-10-4-8-17-7-1-2-9-20(17)21/h1-2,4,7-10,16,18-19H,3,5-6,11-15H2/t18-,19+/m0/s1
• InChIKey: PIKZYGSLFATTBC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-(naphthalene-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-(1-naphthoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.24353
• LogD (pH = 7.4): 3.2435308
• Log P: 3.2435308
• Molar Refractivity: 105.4677 cm^3
• Polarizability: 41.80173 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.84
• LOG S: -4.27
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3