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

• ChemBase ID: 762271
• Molecular Formular: C13H20N4O2S
• Molecular Mass: 296.3885
• Monoisotopic Mass: 296.1306969
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)CCC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CCCc1nnc(s1)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C13H20N4O2S/c1-3-4-10-14-15-12(20-10)17-6-9-5-16(2)7-13(9,8-17)11(18)19/h9H,3-8H2,1-2H3,(H,18,19)/t9-,13-/m0/s1
• InChIKey: HLAOSQZXPPVGAV-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3028965
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6652027
• LogD (pH = 7.4): -1.6741346
• Log P: -1.6639534
• Molar Refractivity: 78.6293 cm^3
• Polarizability: 29.220425 Å^3
• Polar Surface Area: 69.56 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: 0.84
• LOG S: -4.15
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4