(3aS,6aS)-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 358474
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1cc3c(NC(=O)CO3)cc1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-2-5-21-7-13-8-22(11-19(13,10-21)18(25)26)17(24)12-3-4-14-15(6-12)27-9-16(23)20-14/h3-4,6,13H,2,5,7-11H2,1H3,(H,20,23)(H,25,26)/t13-,19-/m0/s1
• InChIKey: NCYQNJFDXPHVAR-DJJJIMSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonyl)-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8353858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5427666
• LogD (pH = 7.4): -2.5431142
• Log P: -2.5422645
• Molar Refractivity: 98.6391 cm^3
• Polarizability: 37.075214 Å^3
• Polar Surface Area: 99.18 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: 0.72
• LOG S: -2.54
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 4