(1R,5R)-3-cyclobutanecarbonyl-6-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 371755
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)S(=O)(=O)C)C1CCC1
• InChI: InChI=1S/C20H28N2O3S/c1-26(24,25)19-9-6-15(7-10-19)11-21-12-16-5-8-18(21)14-22(13-16)20(23)17-3-2-4-17/h6-7,9-10,16-18H,2-5,8,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: YZCLDFISMOBBIN-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-cyclobutanecarbonyl-6-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-cyclobutanecarbonyl-6-[(4-methanesulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[4-(methylsulfonyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.044611
• LogD (pH = 7.4): 1.6084032
• Log P: 1.6234161
• Molar Refractivity: 102.7472 cm^3
• Polarizability: 40.794353 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: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -2.9
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4