4-{[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]sulfonyl}-3-chlorobenzonitrile

• ChemBase ID: 496710
• Molecular Formular: C16H18ClN3O3S
• Molecular Mass: 367.85042
• Monoisotopic Mass: 367.07574013
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1c(cc(C#N)cc1)Cl
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H18ClN3O3S/c1-11(21)19-8-13-2-4-14(10-19)20(9-13)24(22,23)16-5-3-12(7-18)6-15(16)17/h3,5-6,13-14H,2,4,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: SJIHAMGVZMVHFP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]sulfonyl}-3-chlorobenzonitrile
• IUPAC Traditional name: 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-ylsulfonyl]-3-chlorobenzonitrile
• Synonyms: 4-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]sulfonyl}-3-chlorobenzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1308695
• LogD (pH = 7.4): 1.1308696
• Log P: 1.1308696
• Molar Refractivity: 90.6784 cm^3
• Polarizability: 35.750847 Å^3
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -3.87
• Polar Surface Area: 81.48 Å^2
• Rotatable Bonds: 1