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

• ChemBase ID: 341548
• Molecular Formular: C13H20N4O2S
• Molecular Mass: 296.3885
• Monoisotopic Mass: 296.1306969
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)C(C)C)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)c1nnc(s1)C(C)C)C(=O)O
• InChI: InChI=1S/C13H20N4O2S/c1-8(2)10-14-15-12(20-10)17-5-9-4-16(3)6-13(9,7-17)11(18)19/h8-9H,4-7H2,1-3H3,(H,18,19)/t9-,13-/m0/s1
• InChIKey: RWBYHUWPWQEAIV-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4607391
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5666474
• LogD (pH = 7.4): -1.5747458
• Log P: -1.5647224
• Molar Refractivity: 78.6028 cm^3
• Polarizability: 29.220554 Å^3
• Polar Surface Area: 69.56 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: 0.66
• LOG S: -4.0
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3