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

• ChemBase ID: 604558
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nc2n(c(=O)c1)cccc2O)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2)C(=O)O
• InChI: InChI=1S/C18H20N4O5/c1-11(23)21-7-12-6-20(9-18(12,10-21)17(26)27)8-13-5-15(25)22-4-2-3-14(24)16(22)19-13/h2-5,12,24H,6-10H2,1H3,(H,26,27)/t12-,18-/m1/s1
• InChIKey: GKPFCVQLBYFYEW-KZULUSFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-({9-hydroxy-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-hydroxy-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-hydroxy-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: 2.983517
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0867176
• LogD (pH = 7.4): -4.1555233
• Log P: -4.0880995
• Molar Refractivity: 97.9269 cm^3
• Polarizability: 36.166477 Å^3
• Polar Surface Area: 113.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.04
• LOG S: -3.19
• Polar Surface Area: 115.45 Å^2
• Rotatable Bonds: 3