3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-(2-ethoxyethyl)benzene-1-sulfonamide

• ChemBase ID: 496641
• Molecular Formular: C18H27N3O4S
• Molecular Mass: 381.48968
• Monoisotopic Mass: 381.17222736
• SMILES: N1(C(=O)c2cc(S(=O)(=O)NCCOCC)ccc2)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CCOCCNS(=O)(=O)c1cccc(c1)C(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C18H27N3O4S/c1-3-25-10-8-19-26(23,24)16-6-4-5-14(11-16)18(22)21-12-15-7-9-20(2)17(15)13-21/h4-6,11,15,17,19H,3,7-10,12-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: DDAWMCJFCAYPCP-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-(2-ethoxyethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-(2-ethoxyethyl)benzenesulfonamide
• Synonyms: N-(2-ethoxyethyl)-3-{[(3aS*,6aS*)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.886212
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3528836
• LogD (pH = 7.4): -0.58360225
• Log P: 0.25405806
• Molar Refractivity: 101.047 cm^3
• Polarizability: 39.49035 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.15
• LOG S: -3.42
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6