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

• ChemBase ID: 496792
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: [C@]12(C(=O)N(Cc3occc3)Cc3occc3)[C@@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)N(Cc1ccco1)Cc1ccco1
• InChI: InChI=1S/C17H21N3O3/c21-16(17-11-18-7-13(17)8-19-12-17)20(9-14-3-1-5-22-14)10-15-4-2-6-23-15/h1-6,13,18-19H,7-12H2/t13-,17-
• InChIKey: GOCIUURIDPZAIT-WJYNOGRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N,N-bis(furan-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N,N-bis(furan-2-ylmethyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N,N-bis(2-furylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.173379
• LogD (pH = 7.4): -4.3355026
• Log P: -0.109210245
• Molar Refractivity: 84.6909 cm^3
• Polarizability: 33.04281 Å^3
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.04
• LOG S: -3.24
• Polar Surface Area: 70.65 Å^2
• Rotatable Bonds: 5