(3ar,6ar)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 499977
• Molecular Formular: C12H19N5OS2
• Molecular Mass: 313.44216
• Monoisotopic Mass: 313.10310225
• SMILES: [C@]12(C(=O)NCCSc3sc(nn3)C)[C@@H](CNC2)CNC1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C12H19N5OS2/c1-8-16-17-11(20-8)19-3-2-15-10(18)12-6-13-4-9(12)5-14-7-12/h9,13-14H,2-7H2,1H3,(H,15,18)/t9-,12-
• InChIKey: OKASEPRSVIKBEI-OTCDBFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801372
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -7.2141247
• LogD (pH = 7.4): -5.376486
• Log P: -1.1497124
• Molar Refractivity: 82.0835 cm^3
• Polarizability: 31.516075 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.42
• LOG S: -1.84
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 5