(3aR,6aR)-2-acetyl-5-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 624879
• Molecular Formular: C19H22FN3O3
• Molecular Mass: 359.3946832
• Monoisotopic Mass: 359.1645198
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1n(c2c(c1)cc(cc2)F)C)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-12(24)23-8-14-7-22(10-19(14,11-23)18(25)26)9-16-6-13-5-15(20)3-4-17(13)21(16)2/h3-6,14H,7-11H2,1-2H3,(H,25,26)/t14-,19-/m1/s1
• InChIKey: ZVPZAXANUBZJME-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-[(5-fluoro-1-methylindol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2714236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9478976
• LogD (pH = 7.4): -1.9538664
• Log P: -1.9466714
• Molar Refractivity: 94.6186 cm^3
• Polarizability: 37.168 Å^3
• Polar Surface Area: 65.78 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: 1.55
• LOG S: -3.14
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3