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

• ChemBase ID: 503051
• Molecular Formular: C20H25FN2O4
• Molecular Mass: 376.4219032
• Monoisotopic Mass: 376.17983551
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1c(cc(cc1)OC)F)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C20H25FN2O4/c1-27-16-6-5-14(17(21)7-16)8-22-9-15-10-23(18(24)13-3-2-4-13)12-20(15,11-22)19(25)26/h5-7,13,15H,2-4,8-12H2,1H3,(H,25,26)/t15-,20-/m0/s1
• InChIKey: LHOCYFOQSDDSMH-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1726792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.118127
• LogD (pH = 7.4): -1.1595434
• Log P: -1.1182377
• Molar Refractivity: 97.2213 cm^3
• Polarizability: 37.57945 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -3.69
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5