(3aS,6aS)-2-[(3-ethenylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 407305
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(C=C)ccc1)CNC2)C(=O)O
• Canonical SMILES: C=Cc1cccc(c1)CN1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C16H20N2O2/c1-2-12-4-3-5-13(6-12)8-18-9-14-7-17-10-16(14,11-18)15(19)20/h2-6,14,17H,1,7-11H2,(H,19,20)/t14-,16-/m0/s1
• InChIKey: HKMVIBDXJWDYGR-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(3-ethenylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(3-ethenylphenyl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(3-vinylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7714784
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6389503
• LogD (pH = 7.4): -1.8669547
• Log P: -0.9825046
• Molar Refractivity: 78.6619 cm^3
• Polarizability: 30.677996 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -3.78
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4