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

• ChemBase ID: 582232
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(c1ncc(cn1)CC)C2)C(=O)O
• Canonical SMILES: CCc1cnc(nc1)N1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-2-13-7-20-18(21-8-13)23-10-15-9-22(11-19(15,12-23)17(25)26)16(24)14-5-3-4-6-14/h7-8,14-15H,2-6,9-12H2,1H3,(H,25,26)/t15-,19-/m1/s1
• InChIKey: SBLNJNAOJWXGQS-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9992888
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.351161
• LogD (pH = 7.4): -1.2598885
• Log P: 1.5965575
• Molar Refractivity: 97.2811 cm^3
• Polarizability: 36.80972 Å^3
• Polar Surface Area: 86.63 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: 2.84
• LOG S: -4.24
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4