(3aS,6aS)-2-(1H-imidazol-4-ylmethyl)-5-(quinoxaline-6-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 350966
• Molecular Formular: C20H20N6O3
• Molecular Mass: 392.4112
• Monoisotopic Mass: 392.15968853
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3nccnc3cc1)CN(C2)Cc1nc[nH]c1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1ccc2c(c1)nccn2)Cc1c[nH]cn1
• InChI: InChI=1S/C20H20N6O3/c27-18(13-1-2-16-17(5-13)23-4-3-22-16)26-8-14-7-25(9-15-6-21-12-24-15)10-20(14,11-26)19(28)29/h1-6,12,14H,7-11H2,(H,21,24)(H,28,29)/t14-,20-/m0/s1
• InChIKey: KTAHITOVSPPDOF-XOBRGWDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(1H-imidazol-4-ylmethyl)-5-(quinoxaline-6-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(1H-imidazol-4-ylmethyl)-5-(quinoxaline-6-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(1H-imidazol-4-ylmethyl)-5-(quinoxalin-6-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.842054
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.0372083
• LogD (pH = 7.4): -3.1029074
• Log P: -3.030307
• Molar Refractivity: 103.037 cm^3
• Polarizability: 40.628963 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.45
• LOG S: -2.13
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 4