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

• ChemBase ID: 355312
• Molecular Formular: C12H18N2O5S
• Molecular Mass: 302.34672
• Monoisotopic Mass: 302.09364269
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(S(=O)(=O)CC=C)C1)C(=O)O
• Canonical SMILES: C=CCS(=O)(=O)N1C[C@@H]2[C@](C1)(CN(C2=O)CC)C(=O)O
• InChI: InChI=1S/C12H18N2O5S/c1-3-5-20(18,19)14-6-9-10(15)13(4-2)7-12(9,8-14)11(16)17/h3,9H,1,4-8H2,2H3,(H,16,17)/t9-,12+/m0/s1
• InChIKey: PQWATGAKTLCLGQ-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-ethyl-1-oxo-5-(prop-2-ene-1-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-2-ethyl-1-oxo-5-(prop-2-ene-1-sulfonyl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(allylsulfonyl)-2-ethyl-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.836394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9173734
• LogD (pH = 7.4): -4.4956098
• Log P: -1.2503192
• Molar Refractivity: 71.2382 cm^3
• Polarizability: 28.341722 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: 0.56
• LOG S: -1.88
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4