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

• ChemBase ID: 534415
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(cc3)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C19H24N2O2/c1-13-2-6-15(7-3-13)18(22)20-11-16-8-9-17(12-20)21(19(16)23)10-14-4-5-14/h2-3,6-7,14,16-17H,4-5,8-12H2,1H3/t16-,17+/m0/s1
• InChIKey: LSFBMQWGJADIDQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3229058
• LogD (pH = 7.4): 2.3229067
• Log P: 2.3229067
• Molar Refractivity: 89.4577 cm^3
• Polarizability: 34.20395 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: 1.51
• LOG S: -2.77
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3