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

• ChemBase ID: 700485
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@@]12([C@H](CN(C1)C(=O)Cc1cnccc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C19H25N3O3/c23-17(8-14-4-3-7-20-9-14)22-11-15-10-21(16-5-1-2-6-16)12-19(15,13-22)18(24)25/h3-4,7,9,15-16H,1-2,5-6,8,10-13H2,(H,24,25)/t15-,19-/m0/s1
• InChIKey: HGFATIYZCOWUFF-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1548188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1682382
• LogD (pH = 7.4): -2.0867639
• Log P: -2.0860355
• Molar Refractivity: 92.9071 cm^3
• Polarizability: 36.28742 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: 1.32
• LOG S: -1.53
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4