(1R,5R)-6-(cyclobutylmethyl)-3-(4-methanesulfonylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 547684
• Molecular Formular: C20H28N2O3S
• Molecular Mass: 376.51292
• Monoisotopic Mass: 376.18206377
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N2O3S/c1-26(24,25)19-9-6-17(7-10-19)20(23)22-13-16-5-8-18(14-22)21(12-16)11-15-3-2-4-15/h6-7,9-10,15-16,18H,2-5,8,11-14H2,1H3/t16-,18-/m1/s1
• InChIKey: DVMXDXZSBRTGEI-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(4-methanesulfonylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(4-methanesulfonylbenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[4-(methylsulfonyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.669662
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.51196903
• LogD (pH = 7.4): 1.2161635
• Log P: 1.7538985
• Molar Refractivity: 103.3479 cm^3
• Polarizability: 40.58245 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -3.09
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4