(3aR,6aS)-5-(3-cyano-5-fluorobenzoyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 562249
• Molecular Formular: C18H16FN3O4
• Molecular Mass: 357.3357432
• Monoisotopic Mass: 357.11248423
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)c1cc(C#N)cc(c1)F)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cc(F)cc(c1)C#N)C(=O)O
• InChI: InChI=1S/C18H16FN3O4/c1-2-3-21-9-18(17(25)26)10-22(8-14(18)16(21)24)15(23)12-4-11(7-20)5-13(19)6-12/h2,4-6,14H,1,3,8-10H2,(H,25,26)/t14-,18+/m0/s1
• InChIKey: WEYXJLQYODOWGR-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(3-cyano-5-fluorobenzoyl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(3-cyano-5-fluorobenzoyl)-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-allyl-5-(3-cyano-5-fluorobenzoyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.471923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4200463
• LogD (pH = 7.4): -2.7849684
• Log P: 0.5986173
• Molar Refractivity: 89.3733 cm^3
• Polarizability: 33.26107 Å^3
• Polar Surface Area: 101.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -3.64
• Polar Surface Area: 101.71 Å^2
• Rotatable Bonds: 4