(3aR,6aR)-2-acetyl-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 313370
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: [C@@]12([C@H](CN(c3c4nc(oc4ncn3)CC)C1)CN(C2)C(=O)C)C(=O)O
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C16H19N5O4/c1-3-11-19-12-13(17-8-18-14(12)25-11)21-5-10-4-20(9(2)22)6-16(10,7-21)15(23)24/h8,10H,3-7H2,1-2H3,(H,23,24)/t10-,16-/m0/s1
• InChIKey: RUFWSSJOHVERSW-QFYYESIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2215905
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5308535
• LogD (pH = 7.4): -3.2493095
• Log P: -0.22631946
• Molar Refractivity: 87.0905 cm^3
• Polarizability: 33.10524 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.86
• LOG S: -2.29
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 3