(1S,5R)-6-(cyclobutylmethyl)-3-(2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 596333
• Molecular Formular: C19H26N2O3S
• Molecular Mass: 362.48634
• Monoisotopic Mass: 362.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC1CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)S(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C19H26N2O3S/c1-14-5-2-3-8-18(14)25(23,24)20-12-16-9-10-17(13-20)21(19(16)22)11-15-6-4-7-15/h2-3,5,8,15-17H,4,6-7,9-13H2,1H3/t16-,17+/m0/s1
• InChIKey: DUSHKPXTWIVGGE-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-(2-methylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-methylphenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5228653
• LogD (pH = 7.4): 2.5228658
• Log P: 2.5228658
• Molar Refractivity: 97.1382 cm^3
• Polarizability: 38.500618 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -4.62
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3