(3aR,6aR)-2-cyclopentanecarbonyl-5-(3-fluorobenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 588367
• Molecular Formular: C20H23FN2O4
• Molecular Mass: 374.4060232
• Monoisotopic Mass: 374.16418545
• SMILES: [C@@]12([C@@H](CN(C2)C(=O)c2cc(F)ccc2)CN(C1)C(=O)C1CCCC1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C20H23FN2O4/c21-16-7-3-6-14(8-16)18(25)23-10-15-9-22(11-20(15,12-23)19(26)27)17(24)13-4-1-2-5-13/h3,6-8,13,15H,1-2,4-5,9-12H2,(H,26,27)/t15-,20-/m1/s1
• InChIKey: MYKHJAJZCMXOCF-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.105674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15827246
• LogD (pH = 7.4): -1.5287501
• Log P: 1.5666353
• Molar Refractivity: 95.6882 cm^3
• Polarizability: 36.412617 Å^3
• Polar Surface Area: 77.92 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: 1.47
• LOG S: -3.19
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3