4-methoxy-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 648371
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(cc1)OC)N
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(ccc1OC)S(=O)(=O)N
• InChI: InChI=1S/C18H27N3O4S/c1-3-8-20-10-13-4-5-14(20)12-21(11-13)18(22)16-9-15(26(19,23)24)6-7-17(16)25-2/h6-7,9,13-14H,3-5,8,10-12H2,1-2H3,(H2,19,23,24)/t13-,14-/m1/s1
• InChIKey: ALUTVPGGECCSTG-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
• Synonyms: 4-methoxy-3-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.243115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9893448
• LogD (pH = 7.4): -0.27649835
• Log P: 0.8273814
• Molar Refractivity: 100.695 cm^3
• Polarizability: 39.476612 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -3.02
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5