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

• ChemBase ID: 827683
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H](CC1)CNC2)c1cc(C(=O)NCc2occc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CC[C@@H]2[C@H]1CNC2)NCc1ccco1
• InChI: InChI=1S/C18H21N3O4S/c22-18(20-11-15-4-2-8-25-15)13-3-1-5-16(9-13)26(23,24)21-7-6-14-10-19-12-17(14)21/h1-5,8-9,14,17,19H,6-7,10-12H2,(H,20,22)/t14-,17+/m0/s1
• InChIKey: PKSGGAGGBKZSNV-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.76911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.739677
• LogD (pH = 7.4): -1.9815844
• Log P: 0.47525397
• Molar Refractivity: 96.9637 cm^3
• Polarizability: 37.90155 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -3.16
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4