N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methoxypiperidine-1-sulfonamide

• ChemBase ID: 844927
• Molecular Formular: C14H26N2O3S
• Molecular Mass: 302.43284
• Monoisotopic Mass: 302.1664137
• SMILES: S(=O)(=O)(N1CCC(CC1)OC)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C14H26N2O3S/c1-19-12-7-9-16(10-8-12)20(17,18)15-14-6-5-11-3-2-4-13(11)14/h11-15H,2-10H2,1H3/t11-,13-,14-/m0/s1
• InChIKey: UAUXFPVFKRLLID-UBHSHLNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methoxypiperidine-1-sulfonamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methoxypiperidine-1-sulfonamide
• Synonyms: 4-methoxy-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]piperidine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.007457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6284451
• LogD (pH = 7.4): 0.6283519
• Log P: 0.62844694
• Molar Refractivity: 78.2394 cm^3
• Polarizability: 31.886065 Å^3
• Polar Surface Area: 58.64 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: 1.27
• LOG S: -2.49
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2