N-[(1S,3aS,6aS)-octahydropentalen-1-yl]pyridine-3-sulfonamide

• ChemBase ID: 479904
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H]2[C@H](CC1)CCC2)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C13H18N2O2S/c16-18(17,11-4-2-8-14-9-11)15-13-7-6-10-3-1-5-12(10)13/h2,4,8-10,12-13,15H,1,3,5-7H2/t10-,12-,13-/m0/s1
• InChIKey: BSJDAFLDSAPGPE-DRZSPHRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]pyridine-3-sulfonamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]pyridine-3-sulfonamide
• Synonyms: N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]pyridine-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.456012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5727589
• LogD (pH = 7.4): 1.569451
• Log P: 1.5728167
• Molar Refractivity: 69.1879 cm^3
• Polarizability: 27.9922 Å^3
• Polar Surface Area: 59.06 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: 2.36
• LOG S: -3.16
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2