(3aR,6aS)-2-ethyl-1-oxo-5-[2-(1H-1,2,4-triazol-1-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 789761
• Molecular Formular: C13H17N5O4
• Molecular Mass: 307.30518
• Monoisotopic Mass: 307.12805405
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)Cn1ncnc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)Cn1cncn1)C(=O)O
• InChI: InChI=1S/C13H17N5O4/c1-2-16-5-13(12(21)22)6-17(3-9(13)11(16)20)10(19)4-18-8-14-7-15-18/h7-9H,2-6H2,1H3,(H,21,22)/t9-,13+/m0/s1
• InChIKey: LAESEEIDCQEWFU-TVQRCGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-ethyl-1-oxo-5-[2-(1H-1,2,4-triazol-1-yl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-2-ethyl-1-oxo-5-[2-(1,2,4-triazol-1-yl)acetyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-ethyl-1-oxo-5-(1H-1,2,4-triazol-1-ylacetyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7271483
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0088058
• LogD (pH = 7.4): -5.5170007
• Log P: -2.3582342
• Molar Refractivity: 85.9271 cm^3
• Polarizability: 28.20523 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.31
• LOG S: -1.63
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 4