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

• ChemBase ID: 648696
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)c1cc2c(OCC2)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1ccc2c(c1)CCO2)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-2-6-20-10-19(18(24)25)11-21(9-14(19)17(20)23)16(22)13-3-4-15-12(8-13)5-7-26-15/h2-4,8,14H,1,5-7,9-11H2,(H,24,25)/t14-,19+/m0/s1
• InChIKey: MXQHVRZTFJMPRZ-IFXJQAMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7747326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.24458
• LogD (pH = 7.4): -2.7917738
• Log P: 0.48203644
• Molar Refractivity: 93.2081 cm^3
• Polarizability: 35.233707 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.82
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4