2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecane-4-carbonyl]thiophene-3-sulfonamide

• ChemBase ID: 709549
• Molecular Formular: C15H20N2O3S2
• Molecular Mass: 340.4609
• Monoisotopic Mass: 340.09153451
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C15H20N2O3S2/c16-22(19,20)13-5-6-21-14(13)15(18)17-7-11-9-1-2-10(4-3-9)12(11)8-17/h5-6,9-12H,1-4,7-8H2,(H2,16,19,20)/t9-,10+,11-,12+
• InChIKey: YSSBHCQHMHEBRK-BKUVIOGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]thiophene-3-sulfonamide
• IUPAC Traditional name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carbonyl]thiophene-3-sulfonamide
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-ylcarbonyl]-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.990995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.461493
• LogD (pH = 7.4): 1.4518883
• Log P: 1.4616172
• Molar Refractivity: 85.1566 cm^3
• Polarizability: 33.449398 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.76
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2