1-(4-{[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}phenyl)ethan-1-one

• ChemBase ID: 467532
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCC)c1ccc(C(=O)C)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H26N2O3S/c1-3-10-19-11-15-4-7-17(19)13-20(12-15)24(22,23)18-8-5-16(6-9-18)14(2)21/h5-6,8-9,15,17H,3-4,7,10-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: IJJXPEIMYWRSJC-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-{4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]phenyl}ethanone
• Synonyms: 1-(4-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.675449
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.055948082
• LogD (pH = 7.4): 1.61461
• Log P: 1.8808123
• Molar Refractivity: 95.5562 cm^3
• Polarizability: 37.82354 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: 3.22
• LOG S: -4.55
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4