(3aS,6aS)-2-cyclopentyl-5-[2-(2-fluorophenyl)acetyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 463321
• Molecular Formular: C20H25FN2O3
• Molecular Mass: 360.4225032
• Monoisotopic Mass: 360.18492089
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1c(F)cccc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN2O3/c21-17-8-4-1-5-14(17)9-18(24)23-11-15-10-22(16-6-2-3-7-16)12-20(15,13-23)19(25)26/h1,4-5,8,15-16H,2-3,6-7,9-13H2,(H,25,26)/t15-,20-/m0/s1
• InChIKey: KDMSNFGYKLOUNJ-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.388196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72794867
• LogD (pH = 7.4): -0.72525686
• Log P: -0.7252804
• Molar Refractivity: 95.2804 cm^3
• Polarizability: 36.867172 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.27
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4