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

• ChemBase ID: 664093
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(c1sc(nn1)C(C)C)C2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1nnc(s1)C(C)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C17H24N4O3S/c1-10(2)13-18-19-16(25-13)21-7-12-6-20(14(22)11-4-3-5-11)8-17(12,9-21)15(23)24/h10-12H,3-9H2,1-2H3,(H,23,24)/t12-,17-/m1/s1
• InChIKey: CYHOSYJGYNGXEP-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3952365
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.47888196
• LogD (pH = 7.4): -1.2767079
• Log P: 1.615299
• Molar Refractivity: 94.8742 cm^3
• Polarizability: 35.579987 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.0
• LOG S: -2.71
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4