(3aS,6aS)-N,N-dimethyl-5-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide

• ChemBase ID: 680745
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: N1(C(=O)N(C)C)[C@@H]2CN(C(=O)Cn3nc(nn3)c3ccccc3)C[C@@H]2CC1
• Canonical SMILES: CN(C(=O)N1CC[C@@H]2[C@H]1CN(C2)C(=O)Cn1nnc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H23N7O2/c1-22(2)18(27)24-9-8-14-10-23(11-15(14)24)16(26)12-25-20-17(19-21-25)13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: QLBKUHLWUPSNSF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-N,N-dimethyl-5-[2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetyl]-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• IUPAC Traditional name: (3aS,6aS)-N,N-dimethyl-5-[2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetyl]-hexahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• Synonyms: (3aS,6aS)-N,N-dimethyl-5-[(5-phenyl-2H-tetrazol-2-yl)acetyl]hexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8801129
• LogD (pH = 7.4): 0.88011307
• Log P: 0.88011307
• Molar Refractivity: 122.3482 cm^3
• Polarizability: 38.049194 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.92
• LOG S: -2.68
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3