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

• ChemBase ID: 766309
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CCCc1ccccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-2-11-21-13-20(19(25)26)14-22(12-16(20)18(21)24)17(23)10-6-9-15-7-4-3-5-8-15/h2-5,7-8,16H,1,6,9-14H2,(H,25,26)/t16-,20+/m0/s1
• InChIKey: ZCMZYWHGDQBILJ-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1684833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.120560735
• LogD (pH = 7.4): -1.5855321
• Log P: 1.4691219
• Molar Refractivity: 96.6887 cm^3
• Polarizability: 37.36086 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.01
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7