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

• ChemBase ID: 684473
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC1CCC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C20H28N2O3S/c1-2-15-6-10-19(11-7-15)26(24,25)21-13-17-8-9-18(14-21)22(20(17)23)12-16-4-3-5-16/h6-7,10-11,16-18H,2-5,8-9,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: BOVCKGKSWSRTKL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.967434
• LogD (pH = 7.4): 2.9674344
• Log P: 2.9674344
• Molar Refractivity: 101.7392 cm^3
• Polarizability: 40.335953 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -5.17
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4