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

• ChemBase ID: 705377
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)c1cc(ncc1)C)C(=O)O
• Canonical SMILES: Cc1nccc(c1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-13-8-16(6-7-20-13)21-9-15-10-22(12-19(15,11-21)18(24)25)17(23)14-4-2-3-5-14/h6-8,14-15H,2-5,9-12H2,1H3,(H,24,25)/t15-,19-/m0/s1
• InChIKey: RXGJYPOBSSFGCF-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1991115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5186263
• LogD (pH = 7.4): -0.54157126
• Log P: -0.5358271
• Molar Refractivity: 93.4632 cm^3
• Polarizability: 35.83441 Å^3
• Polar Surface Area: 73.74 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: 1.73
• LOG S: -3.18
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 3