(3aR,6aR)-2-cyclopentanecarbonyl-5-(5-propyl-1,3,4-thiadiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 710047
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(c1sc(nn1)CCC)C2)C(=O)O
• Canonical SMILES: CCCc1nnc(s1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C18H26N4O3S/c1-2-5-14-19-20-17(26-14)22-9-13-8-21(10-18(13,11-22)16(24)25)15(23)12-6-3-4-7-12/h12-13H,2-11H2,1H3,(H,24,25)/t13-,18-/m1/s1
• InChIKey: FILDJMWOYXBZKL-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentanecarbonyl-5-(5-propyl-1,3,4-thiadiazol-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentanecarbonyl-5-(5-propyl-1,3,4-thiadiazol-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(cyclopentylcarbonyl)-5-(5-propyl-1,3,4-thiadiazol-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3322315
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.76643133
• LogD (pH = 7.4): -0.9782766
• Log P: 1.96145
• Molar Refractivity: 99.5017 cm^3
• Polarizability: 37.405926 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.44
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5