methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-[2-(pyridin-2-yl)pyrimidin-5-yl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 398865
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cnc(nc1)c1ncccc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H19N5O4/c1-19(18(27)28-3)13-12(16(25)24(2)17(13)26)14(23-19)10-8-21-15(22-9-10)11-6-4-5-7-20-11/h4-9,12-14,23H,1-3H3/t12-,13-,14-,19-/m1/s1
• InChIKey: IEOGFJOBFWWNHE-QGDIXAPHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-[2-(pyridin-2-yl)pyrimidin-5-yl]-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-1,5-dimethyl-4,6-dioxo-3-[2-(pyridin-2-yl)pyrimidin-5-yl]-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-1,5-dimethyl-4,6-dioxo-3-(2-pyridin-2-ylpyrimidin-5-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781004
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.2047112
• LogD (pH = 7.4): 0.02291002
• Log P: 0.026742592
• Molar Refractivity: 107.1889 cm^3
• Polarizability: 38.50366 Å^3
• Polar Surface Area: 114.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.52
• LOG S: -2.84
• Polar Surface Area: 114.38 Å^2
• Rotatable Bonds: 4