1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 673934
• Molecular Formular: C11H17N5OS2
• Molecular Mass: 299.41558
• Monoisotopic Mass: 299.08745219
• SMILES: N1(C[C@@H]2[C@H](C1)CCN2C)C(=O)CSc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)SCC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C11H17N5OS2/c1-15-3-2-7-4-16(5-8(7)15)9(17)6-18-11-14-13-10(12)19-11/h7-8H,2-6H2,1H3,(H2,12,13)/t7-,8+/m0/s1
• InChIKey: YCFZVOYVGAQSBM-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• Synonyms: 5-({2-[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4504175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8903098
• LogD (pH = 7.4): -1.1171178
• Log P: -0.3042209
• Molar Refractivity: 78.9134 cm^3
• Polarizability: 29.388685 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -1.84
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3