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

• ChemBase ID: 539131
• Molecular Formular: C14H16N2O5S2
• Molecular Mass: 356.41724
• Monoisotopic Mass: 356.05006362
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(S(=O)(=O)c2sccc2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)S(=O)(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C14H16N2O5S2/c1-2-5-15-8-14(13(18)19)9-16(7-10(14)12(15)17)23(20,21)11-4-3-6-22-11/h2-4,6,10H,1,5,7-9H2,(H,18,19)/t10-,14+/m0/s1
• InChIKey: VFEDYYNULSKHSG-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8282964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3732244
• LogD (pH = 7.4): -2.9475117
• Log P: 0.3016476
• Molar Refractivity: 82.7805 cm^3
• Polarizability: 32.92757 Å^3
• Polar Surface Area: 94.99 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: 1.69
• LOG S: -3.24
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4