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

• ChemBase ID: 663570
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2c3c(ccn2)cccc3)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nccc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H19N3O3/c1-2-9-21-11-19(18(24)25)12-22(10-15(19)17(21)23)16-14-6-4-3-5-13(14)7-8-20-16/h2-8,15H,1,9-12H2,(H,24,25)/t15-,19+/m0/s1
• InChIKey: CGVDTLJWCKZQGF-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.219306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.107631415
• LogD (pH = 7.4): -0.60175055
• Log P: 0.14166738
• Molar Refractivity: 93.5989 cm^3
• Polarizability: 36.505505 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.25
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4