(3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-(2,2,6,6-tetramethylpiperidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 640890
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C1CC(NC(C1)(C)C)(C)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C1CC(C)(C)NC(C1)(C)C)C(=O)O
• InChI: InChI=1S/C19H31N3O3/c1-6-7-21-11-19(16(24)25)12-22(10-14(19)15(21)23)13-8-17(2,3)20-18(4,5)9-13/h6,13-14,20H,1,7-12H2,2-5H3,(H,24,25)/t14-,19+/m0/s1
• InChIKey: HXOFDHOGLHGHPR-IFXJQAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-(2,2,6,6-tetramethylpiperidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-1-oxo-2-(prop-2-en-1-yl)-5-(2,2,6,6-tetramethylpiperidin-4-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-1-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5853593
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.1135845
• LogD (pH = 7.4): -3.5184648
• Log P: -2.1858485
• Molar Refractivity: 96.764 cm^3
• Polarizability: 38.07644 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.82
• LOG S: -4.16
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4