(3aR,6aR)-2-cyclopropanecarbonyl-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 694391
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: [C@]12(C(=O)N(Cc3n(cnn3)CC)C)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: CCn1cnnc1CN(C(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C1CC1)C
• InChI: InChI=1S/C17H26N6O2/c1-3-22-11-19-20-14(22)8-21(2)16(25)17-9-18-6-13(17)7-23(10-17)15(24)12-4-5-12/h11-13,18H,3-10H2,1-2H3/t13-,17-/m1/s1
• InChIKey: FQZJQDLMCVLPAQ-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.2232113
• LogD (pH = 7.4): -4.8176985
• Log P: -1.9897094
• Molar Refractivity: 94.4049 cm^3
• Polarizability: 35.614624 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -2.93
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5