N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-methylthiophene-2-sulfonamide

• ChemBase ID: 538973
• Molecular Formular: C13H21N3O2S2
• Molecular Mass: 315.45474
• Monoisotopic Mass: 315.10751893
• SMILES: S(=O)(=O)(c1scc(c1)C)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NS(=O)(=O)c1scc(c1)C
• InChI: InChI=1S/C13H21N3O2S2/c1-10-5-13(19-9-10)20(17,18)14-11-6-12-8-15(2)3-4-16(12)7-11/h5,9,11-12,14H,3-4,6-8H2,1-2H3/t11-,12-/m0/s1
• InChIKey: FMCQTDMYWDUQGQ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-methylthiophene-2-sulfonamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-4-methylthiophene-2-sulfonamide
• Synonyms: 4-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.839921
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0982453
• LogD (pH = 7.4): 0.6089286
• Log P: 0.8879938
• Molar Refractivity: 80.7255 cm^3
• Polarizability: 32.404243 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -1.06
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2