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

• ChemBase ID: 745068
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)Cc1ccncc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C19H25N3O3/c23-17(15-3-1-2-4-15)22-11-16-10-21(9-14-5-7-20-8-6-14)12-19(16,13-22)18(24)25/h5-8,15-16H,1-4,9-13H2,(H,24,25)/t16-,19-/m1/s1
• InChIKey: CGUPUZRUUHMSDR-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0472767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8848884
• LogD (pH = 7.4): -1.8893145
• Log P: -1.8812609
• Molar Refractivity: 92.9858 cm^3
• Polarizability: 36.286346 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -1.33
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4