(3aR,6aR)-2-acetyl-5-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 437640
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc2n(c(=O)c1)cccc2C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(=O)n2c(n1)c(C)ccc2)C(=O)O
• InChI: InChI=1S/C19H22N4O4/c1-12-4-3-5-23-16(25)6-15(20-17(12)23)9-21-7-14-8-22(13(2)24)11-19(14,10-21)18(26)27/h3-6,14H,7-11H2,1-2H3,(H,26,27)/t14-,19-/m1/s1
• InChIKey: OXDMDTSPOHDZSA-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-({9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-({9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0290785
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4449742
• LogD (pH = 7.4): -3.497178
• Log P: -3.4457417
• Molar Refractivity: 100.3166 cm^3
• Polarizability: 37.330353 Å^3
• Polar Surface Area: 93.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -2.57
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 3