(3aR,6aR)-2-acetyl-5-(9H-fluoren-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 704652
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1cc2c(c3c(C2)cccc3)cc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc2c(c1)Cc1c2cccc1)C(=O)O
• InChI: InChI=1S/C23H24N2O3/c1-15(26)25-12-19-11-24(13-23(19,14-25)22(27)28)10-16-6-7-21-18(8-16)9-17-4-2-3-5-20(17)21/h2-8,19H,9-14H2,1H3,(H,27,28)/t19-,23-/m1/s1
• InChIKey: WKXSXFYAILELNG-AUSIDOKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-(9H-fluoren-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-(9H-fluoren-2-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-(9H-fluoren-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4840689
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5693403
• LogD (pH = 7.4): -0.5684234
• Log P: -0.56696945
• Molar Refractivity: 107.3569 cm^3
• Polarizability: 42.508316 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -5.64
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3