3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-cyclohexylbenzene-1-sulfonamide

• ChemBase ID: 321023
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(NC1CCCCC1)c1cc(C(=O)N2C[C@H]3[C@@H](C2)NCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCCC1)N1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C19H27N3O3S/c23-19(22-12-15-9-10-20-18(15)13-22)14-5-4-8-17(11-14)26(24,25)21-16-6-2-1-3-7-16/h4-5,8,11,15-16,18,20-21H,1-3,6-7,9-10,12-13H2/t15-,18+/m0/s1
• InChIKey: MNJHSQMFLWKJIF-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-cyclohexylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-carbonyl]-N-cyclohexylbenzenesulfonamide
• Synonyms: N-cyclohexyl-3-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-ylcarbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.783239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7424783
• LogD (pH = 7.4): -1.3059183
• Log P: 0.66648984
• Molar Refractivity: 100.9744 cm^3
• Polarizability: 39.88844 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -3.1
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3