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

• ChemBase ID: 313374
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: [C@]12([C@@H](CN(C1)C)CNC2)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C18H23N5O2/c1-12-21-16(22-25-12)14-5-3-13(4-6-14)7-20-17(24)18-10-19-8-15(18)9-23(2)11-18/h3-6,15,19H,7-11H2,1-2H3,(H,20,24)/t15-,18-/m1/s1
• InChIKey: PMMBQWGGZXRIGI-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.156448
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.0916963
• LogD (pH = 7.4): -2.988241
• Log P: 0.66852766
• Molar Refractivity: 106.1624 cm^3
• Polarizability: 36.852978 Å^3
• Polar Surface Area: 83.29 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: 1.4
• LOG S: -2.89
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 4