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

• ChemBase ID: 738334
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cnc(nc1)CCOC
• Canonical SMILES: COCCc1ncc(cn1)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C17H22N4O5/c1-17(16(24)26-4)12-11(14(22)21(2)15(12)23)13(20-17)9-7-18-10(19-8-9)5-6-25-3/h7-8,11-13,20H,5-6H2,1-4H3/t11-,12-,13-,17-/m1/s1
• InChIKey: IJEUKDJMQOQSPW-HPTBWKMGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.781004
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2537454
• LogD (pH = 7.4): -1.0128583
• Log P: -1.0087324
• Molar Refractivity: 90.0839 cm^3
• Polarizability: 35.33048 Å^3
• Polar Surface Area: 110.72 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 8
• H Donor: 1
• Log P: -1.68
• LOG S: -1.72
• Polar Surface Area: 110.72 Å^2