(3aS,6aS)-2-acetyl-5-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 620616
• Molecular Formular: C14H20N4O3S
• Molecular Mass: 324.3986
• Monoisotopic Mass: 324.12561152
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)C(C)C)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1nnc(s1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H20N4O3S/c1-8(2)11-15-16-13(22-11)18-5-10-4-17(9(3)19)6-14(10,7-18)12(20)21/h8,10H,4-7H2,1-3H3,(H,20,21)/t10-,14-/m0/s1
• InChIKey: REDZCJFVESQVMR-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-acetyl-5-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-acetyl-5-(5-isopropyl-1,3,4-thiadiazol-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-acetyl-5-(5-isopropyl-1,3,4-thiadiazol-2-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.288178
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8452857
• LogD (pH = 7.4): -2.5810728
• Log P: 0.39093408
• Molar Refractivity: 82.874 cm^3
• Polarizability: 30.817585 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.06
• LOG S: -2.93
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3