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

• ChemBase ID: 395498
• Molecular Formular: C13H25N3O2S
• Molecular Mass: 287.4215
• Monoisotopic Mass: 287.16674806
• SMILES: S(=O)(=O)(N1CCN(CC1)C)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C13H25N3O2S/c1-15-7-9-16(10-8-15)19(17,18)14-13-6-5-11-3-2-4-12(11)13/h11-14H,2-10H2,1H3/t11-,12-,13-/m0/s1
• InChIKey: IPIBZLSEPNUOBJ-AVGNSLFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methylpiperazine-1-sulfonamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-4-methylpiperazine-1-sulfonamide
• Synonyms: 4-methyl-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.994427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2721506
• LogD (pH = 7.4): 0.48712596
• Log P: 0.5143804
• Molar Refractivity: 75.814 cm^3
• Polarizability: 30.863426 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -1.12
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1