4-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propoxy}benzamide

• ChemBase ID: 825279
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccc(C(=O)N)cc1)C
• Canonical SMILES: NC(=O)c1ccc(cc1)OCCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O4S/c1-26(23,24)21-12-14-3-6-16(13-21)20(11-14)9-2-10-25-17-7-4-15(5-8-17)18(19)22/h4-5,7-8,14,16H,2-3,6,9-13H2,1H3,(H2,19,22)/t14-,16-/m1/s1
• InChIKey: JMEGLXNIFQNUGT-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]propoxy}benzamide
• Synonyms: 4-{3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 39.51254 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.619181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.501516
• LogD (pH = 7.4): -0.7488793
• Log P: -0.11604202
• Molar Refractivity: 100.2278 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.45
• LOG S: -3.22