(3aR,6aR)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 640598
• Molecular Formular: C15H19N7OS
• Molecular Mass: 345.42266
• Monoisotopic Mass: 345.13717926
• SMILES: [C@@]12(CN(c3ncccn3)C[C@H]1CNC2)C(=O)NCc1c(nns1)C
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)c1ncccn1)NCc1snnc1C
• InChI: InChI=1S/C15H19N7OS/c1-10-12(24-21-20-10)6-19-13(23)15-8-16-5-11(15)7-22(9-15)14-17-3-2-4-18-14/h2-4,11,16H,5-9H2,1H3,(H,19,23)/t11-,15-/m1/s1
• InChIKey: LOHDHJLEZISOOL-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyrimidin-2-yl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332915
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.5303838
• LogD (pH = 7.4): -3.0926604
• Log P: -0.2958617
• Molar Refractivity: 91.4769 cm^3
• Polarizability: 34.05387 Å^3
• Polar Surface Area: 95.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.25
• LOG S: -3.24
• Polar Surface Area: 95.93 Å^2
• Rotatable Bonds: 4