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

• ChemBase ID: 657276
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: [C@]12([C@@H](CN(c3c4c(ncn3)cccc4)C1)CN(C2)CC=C)C(=O)O
• Canonical SMILES: C=CCN1C[C@H]2[C@@](C1)(CN(C2)c1ncnc2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H20N4O2/c1-2-7-21-8-13-9-22(11-18(13,10-21)17(23)24)16-14-5-3-4-6-15(14)19-12-20-16/h2-6,12-13H,1,7-11H2,(H,23,24)/t13-,18-/m1/s1
• InChIKey: CAXFOMYOVUULLJ-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(prop-2-en-1-yl)-5-(quinazolin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(prop-2-en-1-yl)-5-(quinazolin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-allyl-5-quinazolin-4-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.197455
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6803502
• LogD (pH = 7.4): -0.62067205
• Log P: -0.61853236
• Molar Refractivity: 92.3749 cm^3
• Polarizability: 35.937206 Å^3
• Polar Surface Area: 69.56 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: 1.58
• LOG S: -4.99
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4