(3aR,6aS)-2-(3-methoxy-5-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole

• ChemBase ID: 335474
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CNC3)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1C[C@@H]2[C@H](C1)CNC2)C
• InChI: InChI=1S/C13H18N2O2S/c1-8-3-11(17-2)12(18-8)13(16)15-6-9-4-14-5-10(9)7-15/h3,9-10,14H,4-7H2,1-2H3/t9-,10+
• InChIKey: XYBBJFSGEBUJNC-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-(3-methoxy-5-methylthiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole
• IUPAC Traditional name: (3aR,6aS)-2-(3-methoxy-5-methylthiophene-2-carbonyl)-hexahydro-1H-pyrrolo[3,4-c]pyrrole
• Synonyms: (3aR*,6aS*)-2-[(3-methoxy-5-methyl-2-thienyl)carbonyl]octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3783104
• LogD (pH = 7.4): -2.266644
• Log P: 0.86208415
• Molar Refractivity: 71.654 cm^3
• Polarizability: 27.256056 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.04
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2