methyl (1R,3R,3aR,6aS)-1-butyl-5-ethyl-3-(oxan-4-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 757614
• Molecular Formular: C19H30N2O5
• Molecular Mass: 366.4519
• Monoisotopic Mass: 366.21547207
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)CC)[C@H](N[C@]2(C(=O)OC)CCCC)C1CCOCC1
• Canonical SMILES: CCCC[C@]1(N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)CC)C1CCOCC1)C(=O)OC
• InChI: InChI=1S/C19H30N2O5/c1-4-6-9-19(18(24)25-3)14-13(16(22)21(5-2)17(14)23)15(20-19)12-7-10-26-11-8-12/h12-15,20H,4-11H2,1-3H3/t13-,14-,15-,19-/m1/s1
• InChIKey: HGXNPOIURWHLSD-DEXNDLTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3R,3aR,6aS)-1-butyl-5-ethyl-3-(oxan-4-yl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3R,3aR,6aS)-1-butyl-5-ethyl-3-(oxan-4-yl)-4,6-dioxo-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3R*,3aR*,6aS*)-1-butyl-5-ethyl-4,6-dioxo-3-(tetrahydro-2H-pyran-4-yl)octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.803152
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6359941
• LogD (pH = 7.4): 0.8810082
• Log P: 1.1175315
• Molar Refractivity: 94.7979 cm^3
• Polarizability: 37.86082 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -3.34
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7