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

• ChemBase ID: 693005
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: [C@]12([C@@H](CN(c3ncc(cn3)OC)C1)CN(C2)CC)C(=O)O
• Canonical SMILES: CCN1C[C@H]2[C@@](C1)(CN(C2)c1ncc(cn1)OC)C(=O)O
• InChI: InChI=1S/C14H20N4O3/c1-3-17-6-10-7-18(9-14(10,8-17)12(19)20)13-15-4-11(21-2)5-16-13/h4-5,10H,3,6-9H2,1-2H3,(H,19,20)/t10-,14-/m1/s1
• InChIKey: BKQTUOULZRBPGD-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.961064
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4393146
• LogD (pH = 7.4): -2.440659
• Log P: -2.438614
• Molar Refractivity: 77.9783 cm^3
• Polarizability: 29.41577 Å^3
• Polar Surface Area: 78.79 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: 1.93
• LOG S: -5.05
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4