(3aR,6aS)-5-[3-(methylsulfanyl)propyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 392685
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C11H18N2O3S/c1-17-4-2-3-13-5-8-9(14)12-6-11(8,7-13)10(15)16/h8H,2-7H2,1H3,(H,12,14)(H,15,16)/t8-,11+/m0/s1
• InChIKey: JAVTWAVEMPWXCO-GZMMTYOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[3-(methylsulfanyl)propyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[3-(methylsulfanyl)propyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[3-(methylthio)propyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.393029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1614432
• LogD (pH = 7.4): -3.1592834
• Log P: -3.1589646
• Molar Refractivity: 66.2715 cm^3
• Polarizability: 25.900364 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.24
• LOG S: -2.19
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5