(3aR,6aS)-2-ethyl-1-oxo-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 414170
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2[nH]c3c(c2)scc3)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1cc2c([nH]1)ccs2)C(=O)O
• InChI: InChI=1S/C16H17N3O4S/c1-2-18-7-16(15(22)23)8-19(6-9(16)13(18)20)14(21)11-5-12-10(17-11)3-4-24-12/h3-5,9,17H,2,6-8H2,1H3,(H,22,23)/t9-,16+/m0/s1
• InChIKey: AAUHXVCSXPQHBO-XXFAHNHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-ethyl-1-oxo-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-2-ethyl-1-oxo-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-ethyl-1-oxo-5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7670026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.675323
• LogD (pH = 7.4): -2.4528937
• Log P: 0.1306885
• Molar Refractivity: 86.8751 cm^3
• Polarizability: 33.943176 Å^3
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.43
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 3