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

• ChemBase ID: 546460
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc2n(c(=O)c1)cccc2)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(=O)n2c(n1)cccc2)C(=O)O
• InChI: InChI=1S/C18H20N4O4/c1-12(23)21-8-13-7-20(10-18(13,11-21)17(25)26)9-14-6-16(24)22-5-3-2-4-15(22)19-14/h2-6,13H,7-11H2,1H3,(H,25,26)/t13-,18-/m1/s1
• InChIKey: CQYNHQIJLBHNCX-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-({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-({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-[(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: 3.103216
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.840136
• LogD (pH = 7.4): -3.887534
• Log P: -3.8406005
• Molar Refractivity: 95.9595 cm^3
• Polarizability: 35.49952 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: 0.19
• LOG S: -3.27
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 3