(1R,5R)-N,N-dimethyl-6-(5-propylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 551257
• Molecular Formular: C17H27N3O3S2
• Molecular Mass: 385.54458
• Monoisotopic Mass: 385.14938374
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(sc3)CCC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCCc1scc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O3S2/c1-4-5-16-8-14(12-24-16)17(21)20-10-13-6-7-15(20)11-19(9-13)25(22,23)18(2)3/h8,12-13,15H,4-7,9-11H2,1-3H3/t13-,15+/m0/s1
• InChIKey: KUDGIKBYZNEUQR-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-(5-propylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-(5-propylthiophene-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[(5-propyl-3-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Molar Refractivity: 100.5287 cm^3
• Polarizability: 39.283314 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7171135
• LogD (pH = 7.4): 1.7171149
• Log P: 1.7171149

供应商提供(Chembridge)

• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.01
• LOG S: -2.87