3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 843564
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@H]3[C@@H](C2)NCC3)ccc1)NCCn1nccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cccn1)N1C[C@@H]2[C@H](C1)CCN2
• InChI: InChI=1S/C18H23N5O3S/c24-18(22-12-15-5-7-19-17(15)13-22)14-3-1-4-16(11-14)27(25,26)21-8-10-23-9-2-6-20-23/h1-4,6,9,11,15,17,19,21H,5,7-8,10,12-13H2/t15-,17+/m0/s1
• InChIKey: UYRLNLMRJRGIBL-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-carbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-carbonyl]-N-[2-(pyrazol-1-yl)ethyl]benzenesulfonamide
• Synonyms: 3-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-ylcarbonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.787415
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3123307
• LogD (pH = 7.4): -2.876474
• Log P: -0.90201604
• Molar Refractivity: 112.9526 cm^3
• Polarizability: 39.68322 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.45
• LOG S: -2.96
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5