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

• ChemBase ID: 793896
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: [C@]12([C@@H](CN(C1)C(=O)NCCC)CN(C2)c1ccncc1)C(=O)O
• Canonical SMILES: CCCNC(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1ccncc1)C(=O)O
• InChI: InChI=1S/C16H22N4O3/c1-2-5-18-15(23)20-9-12-8-19(13-3-6-17-7-4-13)10-16(12,11-20)14(21)22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,18,23)(H,21,22)/t12-,16-/m1/s1
• InChIKey: RFORGKMEIBDSFS-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(propylcarbamoyl)-5-(pyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(propylcarbamoyl)-5-(pyridin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(propylamino)carbonyl]-5-(4-pyridinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1170945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0861666
• LogD (pH = 7.4): -1.117965
• Log P: -1.0946935
• Molar Refractivity: 85.1165 cm^3
• Polarizability: 32.278603 Å^3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.3
• Polar Surface Area: 85.77 Å^2
• Rotatable Bonds: 4