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

• ChemBase ID: 847425
• Molecular Formular: C17H17N3O4
• Molecular Mass: 327.33458
• Monoisotopic Mass: 327.12190604
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2c(C#N)cccc2)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccccc1C#N)C(=O)O
• InChI: InChI=1S/C17H17N3O4/c1-2-19-9-17(16(23)24)10-20(8-13(17)15(19)22)14(21)12-6-4-3-5-11(12)7-18/h3-6,13H,2,8-10H2,1H3,(H,23,24)/t13-,17+/m0/s1
• InChIKey: ZEJDYDOFQFSWTD-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.223964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1732929
• LogD (pH = 7.4): -3.3596601
• Log P: 0.08147353
• Molar Refractivity: 84.7428 cm^3
• Polarizability: 31.923714 Å^3
• Polar Surface Area: 101.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.46
• LOG S: -2.77
• Polar Surface Area: 101.71 Å^2
• Rotatable Bonds: 3