(3aS,6aS)-2-cyclobutanecarbonyl-5-[(3-fluoro-2-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 566636
• Molecular Formular: C20H25FN2O3
• Molecular Mass: 360.4225032
• Monoisotopic Mass: 360.18492089
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1c(c(F)ccc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc(c1C)F)C(=O)O)C1CCC1
• InChI: InChI=1S/C20H25FN2O3/c1-13-15(6-3-7-17(13)21)8-22-9-16-10-23(18(24)14-4-2-5-14)12-20(16,11-22)19(25)26/h3,6-7,14,16H,2,4-5,8-12H2,1H3,(H,25,26)/t16-,20-/m0/s1
• InChIKey: YETIMMFNCNLIRQ-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(3-fluoro-2-methylphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(3-fluoro-2-methylphenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-(3-fluoro-2-methylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4859097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45288244
• LogD (pH = 7.4): -0.45744628
• Log P: -0.45073307
• Molar Refractivity: 95.7993 cm^3
• Polarizability: 36.793728 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: 2.53
• LOG S: -3.99
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4