(3aR,6aS)-5-(1,1-dioxo-1λ6-thiane-4-carbonyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 492842
• Molecular Formular: C15H22N2O6S
• Molecular Mass: 358.40998
• Monoisotopic Mass: 358.11985743
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)C1CCS(=O)(=O)CC1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)C1CCS(=O)(=O)CC1)C(=O)O
• InChI: InChI=1S/C15H22N2O6S/c1-2-16-8-15(14(20)21)9-17(7-11(15)13(16)19)12(18)10-3-5-24(22,23)6-4-10/h10-11H,2-9H2,1H3,(H,20,21)/t11-,15+/m0/s1
• InChIKey: WYDMIMVFHYQKQE-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-2-ethyl-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-2-ethyl-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.814654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.017009
• LogD (pH = 7.4): -5.5845404
• Log P: -2.328934
• Molar Refractivity: 84.4559 cm^3
• Polarizability: 33.499203 Å^3
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.15
• LOG S: -2.14
• Polar Surface Area: 112.06 Å^2
• Rotatable Bonds: 3