(3aS,6aS)-5-{[(furan-2-ylmethyl)carbamoyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 676204
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)CC(=O)NCc1occc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)CC(=O)NCc1ccco1)C(=O)O
• InChI: InChI=1S/C17H21N3O5/c1-2-5-20-11-17(16(23)24)10-19(8-13(17)15(20)22)9-14(21)18-7-12-4-3-6-25-12/h2-4,6,13H,1,5,7-11H2,(H,18,21)(H,23,24)/t13-,17-/m0/s1
• InChIKey: MLNFCFQKAKWGNG-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-5-{[(furan-2-ylmethyl)carbamoyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-5-{[(furan-2-ylmethyl)carbamoyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-allyl-5-{2-[(2-furylmethyl)amino]-2-oxoethyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5533402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4952395
• LogD (pH = 7.4): -3.5919304
• Log P: -3.4956763
• Molar Refractivity: 88.3006 cm^3
• Polarizability: 33.99683 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.96
• LOG S: -2.55
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 7