N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

• ChemBase ID: 697634
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(N[C@H]1C[C@@H]2N(C1)CCN(C2)C)c1cc2NC(=O)COc2cc1
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C16H22N4O4S/c1-19-4-5-20-8-11(6-12(20)9-19)18-25(22,23)13-2-3-15-14(7-13)17-16(21)10-24-15/h2-3,7,11-12,18H,4-6,8-10H2,1H3,(H,17,21)/t11-,12-/m0/s1
• InChIKey: JYYPADUHRSMYCN-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-oxo-2,4-dihydro-1,4-benzoxazine-6-sulfonamide
• Synonyms: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.249382
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9098084
• LogD (pH = 7.4): -1.1604912
• Log P: -0.5419462
• Molar Refractivity: 94.1857 cm^3
• Polarizability: 36.822094 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.77
• LOG S: -2.52
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2