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

• ChemBase ID: 662493
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: [C@]12([C@@H](CN(C1)c1ncncc1CCC)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: CCCc1cncnc1N1C[C@@H]2[C@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O2/c1-2-5-14-8-20-13-21-17(14)23-10-15-9-22(16-6-3-4-7-16)11-19(15,12-23)18(24)25/h8,13,15-16H,2-7,9-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: GXPBUXBUZLAWGZ-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-cyclopentyl-5-(5-propyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2136114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.08168316
• LogD (pH = 7.4): 0.03376724
• Log P: 0.034897335
• Molar Refractivity: 97.7904 cm^3
• Polarizability: 37.082584 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -6.03
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5