3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-sulfonyl]-N-(pyridin-3-yl)benzamide

• ChemBase ID: 769261
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCN2)c1cc(C(=O)Nc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)CCN2)Nc1cccnc1
• InChI: InChI=1S/C18H20N4O3S/c23-18(21-15-4-2-7-19-10-15)13-3-1-5-16(9-13)26(24,25)22-11-14-6-8-20-17(14)12-22/h1-5,7,9-10,14,17,20H,6,8,11-12H2,(H,21,23)/t14-,17+/m0/s1
• InChIKey: AAZPANHDJQFAGU-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-octahydropyrrolo[3,4-b]pyrrole-5-sulfonyl]-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-1H-pyrrolo[3,4-b]pyrrole-5-sulfonyl]-N-(pyridin-3-yl)benzamide
• Synonyms: 3-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-ylsulfonyl]-N-pyridin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.266856
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7521813
• LogD (pH = 7.4): -1.9674513
• Log P: 0.49043024
• Molar Refractivity: 99.3617 cm^3
• Polarizability: 38.451836 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -2.89
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 3