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

• ChemBase ID: 630709
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2C)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H21N3O3S/c1-10-3-4-12(22(16,20)21)7-13(10)15(19)18-8-11-5-6-17(2)14(11)9-18/h3-4,7,11,14H,5-6,8-9H2,1-2H3,(H2,16,20,21)/t11-,14+/m0/s1
• InChIKey: NFQXNFWDAVLWPP-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-4-methylbenzenesulfonamide
• Synonyms: 4-methyl-3-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194667
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.383886
• LogD (pH = 7.4): -0.6148538
• Log P: 0.25527337
• Molar Refractivity: 85.3994 cm^3
• Polarizability: 33.19367 Å^3
• Polar Surface Area: 83.71 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: -0.58
• LOG S: -2.37
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 2