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

• ChemBase ID: 389954
• Molecular Formular: C11H16N4O2S
• Molecular Mass: 268.33534
• Monoisotopic Mass: 268.09939677
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)C)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)c1nnc(s1)C)C(=O)O
• InChI: InChI=1S/C11H16N4O2S/c1-7-12-13-10(18-7)15-4-8-3-14(2)5-11(8,6-15)9(16)17/h8H,3-6H2,1-2H3,(H,16,17)/t8-,11-/m0/s1
• InChIKey: DLHJJXMPJINEOV-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3148427
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8103602
• LogD (pH = 7.4): -2.8190017
• Log P: -2.8090599
• Molar Refractivity: 69.4014 cm^3
• Polarizability: 25.571457 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -3.04
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2