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

• ChemBase ID: 700009
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1ncccn1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)C1CCCC1)Cc1ncccn1
• InChI: InChI=1S/C17H24N4O2/c22-16(23)17-11-20(10-15-18-6-3-7-19-15)8-13(17)9-21(12-17)14-4-1-2-5-14/h3,6-7,13-14H,1-2,4-5,8-12H2,(H,22,23)/t13-,17-/m1/s1
• InChIKey: AWIAWSKRJDMOLB-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3632343
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1115649
• LogD (pH = 7.4): -1.8688866
• Log P: -1.8653575
• Molar Refractivity: 86.8585 cm^3
• Polarizability: 33.865395 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.74
• LOG S: -5.06
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4