(3aR,6aR)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(2-methoxyacetyl)-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 634789
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: [C@]12(C(=O)N(Cc3n4c(nc3)cccc4)C)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: COCC(=O)N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C19H25N5O3/c1-22(10-15-8-21-16-5-3-4-6-24(15)16)18(26)19-12-20-7-14(19)9-23(13-19)17(25)11-27-2/h3-6,8,14,20H,7,9-13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: OGBAYKPMHSXOBG-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(2-methoxyacetyl)-N-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-2-(2-methoxyacetyl)-N-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-(methoxyacetyl)-N-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.823528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.6842213
• LogD (pH = 7.4): -4.665639
• Log P: -1.8120512
• Molar Refractivity: 101.0717 cm^3
• Polarizability: 38.593094 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.41
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 5