4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-5-tert-butylfuran-2-carboxamide

• ChemBase ID: 550088
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: NC(=O)c1oc(c(c1)CN1CC[C@@H]2[C@H]1CNC2)C(C)(C)C
• InChI: InChI=1S/C16H25N3O2/c1-16(2,3)14-11(6-13(21-14)15(17)20)9-19-5-4-10-7-18-8-12(10)19/h6,10,12,18H,4-5,7-9H2,1-3H3,(H2,17,20)/t10-,12+/m0/s1
• InChIKey: QEPWXRVZTKBKAI-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-5-tert-butylfuran-2-carboxamide
• IUPAC Traditional name: 4-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-5-tert-butylfuran-2-carboxamide
• Synonyms: 5-tert-butyl-4-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylmethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6447222
• LogD (pH = 7.4): -2.1568358
• Log P: 0.88017607
• Molar Refractivity: 82.5892 cm^3
• Polarizability: 31.806864 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -1.99
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 4