(3aS,6aS)-2-{[4-(2-fluorophenyl)phenyl]methyl}-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 562069
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(c3c(F)cccc3)cc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)c1ccccc1F)C(=O)O
• InChI: InChI=1S/C22H25FN2O3/c23-20-4-2-1-3-19(20)17-7-5-16(6-8-17)11-25-13-18-12-24(9-10-26)14-22(18,15-25)21(27)28/h1-8,18,26H,9-15H2,(H,27,28)/t18-,22-/m1/s1
• InChIKey: IMAZCDMEDHBBSN-XMSQKQJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-{[4-(2-fluorophenyl)phenyl]methyl}-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-{[4-(2-fluorophenyl)phenyl]methyl}-5-(2-hydroxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2'-fluorobiphenyl-4-yl)methyl]-5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.850865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6572723
• LogD (pH = 7.4): -0.9470057
• Log P: -0.49807256
• Molar Refractivity: 105.9152 cm^3
• Polarizability: 42.06094 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.68
• LOG S: -7.22
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6