1-[(3aS,6aS)-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxyethan-1-one

• ChemBase ID: 446270
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1([C@H]2[C@H](CN(Cc3n(c4ccc(cc4)OC)ccn3)C2)CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CC[C@@H]2[C@H]1CN(C2)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C20H26N4O3/c1-26-14-20(25)24-9-7-15-11-22(12-18(15)24)13-19-21-8-10-23(19)16-3-5-17(27-2)6-4-16/h3-6,8,10,15,18H,7,9,11-14H2,1-2H3/t15-,18+/m0/s1
• InChIKey: ZITAHQOYXKICLN-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-5-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxyethanone
• Synonyms: (3aS,6aS)-1-(methoxyacetyl)-5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790518
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7036201
• LogD (pH = 7.4): 0.5105951
• Log P: 0.6187121
• Molar Refractivity: 112.3344 cm^3
• Polarizability: 40.312737 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -3.56
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6