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

• ChemBase ID: 785098
• Molecular Formular: C23H28FN3O
• Molecular Mass: 381.4863232
• Monoisotopic Mass: 381.22164075
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCCCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCCNC(=O)[C@]12CNC[C@@H]2CN(C1)Cc1ccccc1
• InChI: InChI=1S/C23H28FN3O/c24-21-11-5-4-9-19(21)10-6-12-26-22(28)23-16-25-13-20(23)15-27(17-23)14-18-7-2-1-3-8-18/h1-5,7-9,11,20,25H,6,10,12-17H2,(H,26,28)/t20-,23-/m1/s1
• InChIKey: FWJYUMIOSPRPGO-NFBKMPQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.206298
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8965085
• LogD (pH = 7.4): -0.8594938
• Log P: 2.8056002
• Molar Refractivity: 109.8795 cm^3
• Polarizability: 42.630615 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.2
• LOG S: -4.71
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7