(3aR,6aR)-2-cyclopropanecarbonyl-5-[(2-ethylpyrimidin-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 450973
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C1CC1)CN(C2)Cc1cnc(nc1)CC)C(=O)O
• Canonical SMILES: CCc1ncc(cn1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C18H24N4O3/c1-2-15-19-5-12(6-20-15)7-21-8-14-9-22(16(23)13-3-4-13)11-18(14,10-21)17(24)25/h5-6,13-14H,2-4,7-11H2,1H3,(H,24,25)/t14-,18-/m1/s1
• InChIKey: GIRJELOKDXKWSU-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.817975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4188418
• LogD (pH = 7.4): -2.4530666
• Log P: -2.419369
• Molar Refractivity: 91.8563 cm^3
• Polarizability: 35.34768 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.26
• LOG S: -1.95
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5