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

• ChemBase ID: 449886
• Molecular Formular: C15H17N3O5S
• Molecular Mass: 351.37758
• Monoisotopic Mass: 351.08889166
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(S(=O)(=O)c2cnccc2)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)S(=O)(=O)c1cccnc1)C(=O)O
• InChI: InChI=1S/C15H17N3O5S/c1-2-6-17-9-15(14(20)21)10-18(8-12(15)13(17)19)24(22,23)11-4-3-5-16-7-11/h2-5,7,12H,1,6,8-10H2,(H,20,21)/t12-,15+/m0/s1
• InChIKey: SYMIOKFBDCWLEU-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.349872
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.0022159
• LogD (pH = 7.4): -4.2785535
• Log P: -0.86246276
• Molar Refractivity: 84.3579 cm^3
• Polarizability: 33.295006 Å^3
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.0
• LOG S: -2.62
• Polar Surface Area: 107.88 Å^2
• Rotatable Bonds: 4