3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-sulfonyl]-N-(2-ethoxyethyl)benzamide

• ChemBase ID: 562504
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CNC2)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C17H25N3O4S/c1-2-24-7-6-19-17(21)13-4-3-5-16(8-13)25(22,23)20-11-14-9-18-10-15(14)12-20/h3-5,8,14-15,18H,2,6-7,9-12H2,1H3,(H,19,21)/t14-,15+
• InChIKey: MLRWNLWVTPLYMS-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-sulfonyl]-N-(2-ethoxyethyl)benzamide
• IUPAC Traditional name: 3-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-sulfonyl]-N-(2-ethoxyethyl)benzamide
• Synonyms: N-(2-ethoxyethyl)-3-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylsulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.980749
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6398318
• LogD (pH = 7.4): -3.5275247
• Log P: -0.39944747
• Molar Refractivity: 96.0913 cm^3
• Polarizability: 37.657024 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -2.44
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6