(3aS,6aS)-2-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 385618
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: [C@]12(CN(C(=O)c3c(n4ncnc4)cccc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C16H17N5O3/c22-14(12-3-1-2-4-13(12)21-10-18-9-19-21)20-6-11-5-17-7-16(11,8-20)15(23)24/h1-4,9-11,17H,5-8H2,(H,23,24)/t11-,16-/m0/s1
• InChIKey: IIEXKVNAEOLZTB-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[2-(1,2,4-triazol-1-yl)benzoyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[2-(1H-1,2,4-triazol-1-yl)benzoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9291983
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9281173
• LogD (pH = 7.4): -2.9272196
• Log P: -2.927192
• Molar Refractivity: 86.8405 cm^3
• Polarizability: 32.879997 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.46
• LOG S: -1.65
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 3