3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-sulfonyl]-N-(2-ethoxyethyl)benzamide

• ChemBase ID: 646053
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1cc(C(=O)NCCOCC)ccc1
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)S(=O)(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H25N3O4S/c1-2-24-9-7-19-17(21)13-4-3-5-15(10-13)25(22,23)20-8-6-14-11-18-12-16(14)20/h3-5,10,14,16,18H,2,6-9,11-12H2,1H3,(H,19,21)/t14-,16+/m0/s1
• InChIKey: YQDJDPSTZPIURB-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2145646
• LogD (pH = 7.4): -2.4564734
• Log P: 3.6665035E-4
• Molar Refractivity: 95.7523 cm^3
• Polarizability: 37.65699 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: 0.72
• LOG S: -2.49
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6