(3aR,6aR)-2-benzyl-N-(furan-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 543741
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCc1cocc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)Cc1ccccc1)NCc1cocc1
• InChI: InChI=1S/C19H23N3O2/c23-18(21-8-16-6-7-24-12-16)19-13-20-9-17(19)11-22(14-19)10-15-4-2-1-3-5-15/h1-7,12,17,20H,8-11,13-14H2,(H,21,23)/t17-,19-/m1/s1
• InChIKey: HPQVVKUQDMPLAY-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-N-(furan-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-N-(furan-3-ylmethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-benzyl-N-(3-furylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.155995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5973225
• LogD (pH = 7.4): -2.5631378
• Log P: 1.0699139
• Molar Refractivity: 92.8205 cm^3
• Polarizability: 36.157997 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -4.46
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 5