N-methyl-4-{3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}benzene-1-sulfonamide

• ChemBase ID: 494545
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(c1ccc(CCC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C18H27N3O3S/c1-19-25(23,24)17-8-4-14(5-9-17)6-10-18(22)21-12-15-3-7-16(13-21)20(2)11-15/h4-5,8-9,15-16,19H,3,6-7,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GQNDXJQFFLJMPG-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-{3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}benzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-4-{3-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-oxopropyl}benzenesulfonamide
• Synonyms: N-methyl-4-{3-[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]-3-oxopropyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.191684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.958675
• LogD (pH = 7.4): -0.21386552
• Log P: 0.7929514
• Molar Refractivity: 98.5083 cm^3
• Polarizability: 38.986095 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -3.06
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4