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

• ChemBase ID: 550609
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)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)C1CC1
• InChI: InChI=1S/C16H22N4O3S/c1-9(2)12-17-18-15(24-12)20-6-11-5-19(13(21)10-3-4-10)7-16(11,8-20)14(22)23/h9-11H,3-8H2,1-2H3,(H,22,23)/t11-,16-/m0/s1
• InChIKey: SMIKTXCKVJXTKB-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.33159
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.024820272
• LogD (pH = 7.4): -1.7694232
• Log P: 1.1707304
• Molar Refractivity: 90.2732 cm^3
• Polarizability: 33.75572 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: 0.43
• LOG S: -2.12
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4