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

• ChemBase ID: 504958
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CCc1sccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1cccs1)C(=O)O
• InChI: InChI=1S/C17H20N2O4S/c1-2-7-18-10-17(16(22)23)11-19(9-13(17)15(18)21)14(20)6-5-12-4-3-8-24-12/h2-4,8,13H,1,5-7,9-11H2,(H,22,23)/t13-,17+/m0/s1
• InChIKey: PMKGJOBXAWJZNQ-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.5735397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.03656204
• LogD (pH = 7.4): -1.811163
• Log P: 0.9374346
• Molar Refractivity: 89.1316 cm^3
• Polarizability: 34.24386 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.33
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6