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

• ChemBase ID: 864370
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: [C@]12(C(=O)N(Cc3occc3)C)CN(C[C@H]1CNC2)C1CCCC1
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1)Cc1ccco1
• InChI: InChI=1S/C18H27N3O2/c1-20(11-16-7-4-8-23-16)17(22)18-12-19-9-14(18)10-21(13-18)15-5-2-3-6-15/h4,7-8,14-15,19H,2-3,5-6,9-13H2,1H3/t14-,18-/m1/s1
• InChIKey: MTFAZHLQWSLFEY-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.602096
• LogD (pH = 7.4): -3.9497094
• Log P: 0.8438198
• Molar Refractivity: 89.3953 cm^3
• Polarizability: 35.047386 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.04