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

• ChemBase ID: 317713
• Molecular Formular: C15H19N7O2
• Molecular Mass: 329.35706
• Monoisotopic Mass: 329.16002288
• SMILES: c1(nc(on1)CNC(=O)[C@@]12[C@@H](CN(C1)C)CNC2)c1ncccn1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C15H19N7O2/c1-22-7-10-5-16-8-15(10,9-22)14(23)19-6-11-20-13(21-24-11)12-17-3-2-4-18-12/h2-4,10,16H,5-9H2,1H3,(H,19,23)/t10-,15-/m1/s1
• InChIKey: HLRLSXIFNHVFPN-MEBBXXQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.490851
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -6.1783295
• LogD (pH = 7.4): -4.1109123
• Log P: -0.73805654
• Molar Refractivity: 107.9879 cm^3
• Polarizability: 32.729427 Å^3
• Polar Surface Area: 109.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -0.96
• LOG S: -2.09
• Polar Surface Area: 109.07 Å^2
• Rotatable Bonds: 4