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

• ChemBase ID: 620506
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)c1cc(C#N)ccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cccc(c1)C#N)C(=O)O
• InChI: InChI=1S/C18H17N3O4/c1-2-6-20-10-18(17(24)25)11-21(9-14(18)16(20)23)15(22)13-5-3-4-12(7-13)8-19/h2-5,7,14H,1,6,9-11H2,(H,24,25)/t14-,18+/m0/s1
• InChIKey: ZBQPFBCCJVHDCB-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4822445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5528383
• LogD (pH = 7.4): -2.9247017
• Log P: 0.4559154
• Molar Refractivity: 89.1569 cm^3
• Polarizability: 33.50088 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: 0.29
• LOG S: -3.5
• Polar Surface Area: 101.71 Å^2
• Rotatable Bonds: 4