(3aR,6aR)-2-benzyl-N-(1H-1,2,4-triazol-5-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 635586
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CNC2)C(=O)NCc1ncn[nH]1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)Cc1ccccc1)NCc1ncn[nH]1
• InChI: InChI=1S/C17H22N6O/c24-16(19-7-15-20-12-21-22-15)17-10-18-6-14(17)9-23(11-17)8-13-4-2-1-3-5-13/h1-5,12,14,18H,6-11H2,(H,19,24)(H,20,21,22)/t14-,17-/m1/s1
• InChIKey: ZLWLKIJCEASIGZ-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-benzyl-N-(1H-1,2,4-triazol-5-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-benzyl-N-(2H-1,2,4-triazol-3-ylmethyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-benzyl-N-(1H-1,2,4-triazol-5-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.452153
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.034315
• LogD (pH = 7.4): -3.5869837
• Log P: -2.065785
• Molar Refractivity: 92.4956 cm^3
• Polarizability: 35.22563 Å^3
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.78
• LOG S: -3.1
• Polar Surface Area: 85.94 Å^2
• Rotatable Bonds: 5