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

• ChemBase ID: 559377
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)C(=O)Cc1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O4/c24-17(8-14-4-3-7-21-9-14)22-10-16-11-23(13-20(16,12-22)19(26)27)18(25)15-5-1-2-6-15/h3-4,7,9,15-16H,1-2,5-6,8,10-13H2,(H,26,27)/t16-,20-/m0/s1
• InChIKey: HXUMEQPVRRJKMS-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9530706
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2406418
• LogD (pH = 7.4): -2.8695312
• Log P: -0.690668
• Molar Refractivity: 97.3663 cm^3
• Polarizability: 37.85051 Å^3
• Polar Surface Area: 90.81 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: 0.72
• LOG S: -1.22
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4