N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methoxybenzene-1-sulfonamide

• ChemBase ID: 378999
• Molecular Formular: C15H23N3O3S
• Molecular Mass: 325.42642
• Monoisotopic Mass: 325.14601261
• SMILES: S(=O)(=O)(N[C@H]1C[C@@H]2N(C1)CCN(C2)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C15H23N3O3S/c1-17-6-7-18-10-12(8-13(18)11-17)16-22(19,20)15-5-3-4-14(9-15)21-2/h3-5,9,12-13,16H,6-8,10-11H2,1-2H3/t12-,13-/m0/s1
• InChIKey: OSOFOWFZDGUSAJ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-methoxybenzenesulfonamide
• Synonyms: 3-methoxy-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.978686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.851828
• LogD (pH = 7.4): -0.10243769
• Log P: 0.5190144
• Molar Refractivity: 85.8818 cm^3
• Polarizability: 34.45935 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -1.39
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3