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

• ChemBase ID: 402162
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: [C@@]12([C@H](CN(c3sc(nn3)CC)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CCc1nnc(s1)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C13H18N4O3S/c1-3-10-14-15-12(21-10)17-5-9-4-16(8(2)18)6-13(9,7-17)11(19)20/h9H,3-7H2,1-2H3,(H,19,20)/t9-,13-/m0/s1
• InChIKey: JZUMOYDDRFKQTE-ZANVPECISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2204866
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4522582
• LogD (pH = 7.4): -3.172083
• Log P: -0.1520522
• Molar Refractivity: 78.2995 cm^3
• Polarizability: 28.997843 Å^3
• Polar Surface Area: 86.63 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: -0.28
• LOG S: -2.53
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3