(3aS,6aS)-2-cyclopentanecarbonyl-5-(2-phenoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 531707
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)CCOc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCOc1ccccc1)C(=O)O)C1CCCC1
• InChI: InChI=1S/C21H28N2O4/c24-19(16-6-4-5-7-16)23-13-17-12-22(14-21(17,15-23)20(25)26)10-11-27-18-8-2-1-3-9-18/h1-3,8-9,16-17H,4-7,10-15H2,(H,25,26)/t17-,21-/m0/s1
• InChIKey: PWZUIEQGLQVPGI-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2685819
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.74496233
• LogD (pH = 7.4): -0.7486871
• Log P: -0.7436822
• Molar Refractivity: 101.0823 cm^3
• Polarizability: 39.703854 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.41
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6