methyl (1R,3S,3aR,6aS)-3-(4-butoxyphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 853604
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@H]2C(=O)OC)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)[C@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)C)C(=O)OC
• InChI: InChI=1S/C19H24N2O5/c1-4-5-10-26-12-8-6-11(7-9-12)15-13-14(16(20-15)19(24)25-3)18(23)21(2)17(13)22/h6-9,13-16,20H,4-5,10H2,1-3H3/t13-,14+,15-,16-/m1/s1
• InChIKey: LXIYTYXRRLKTQH-QKPAOTATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,3S,3aR,6aS)-3-(4-butoxyphenyl)-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• IUPAC Traditional name: methyl (1R,3S,3aR,6aS)-3-(4-butoxyphenyl)-5-methyl-4,6-dioxo-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
• Synonyms: methyl (1R*,3S*,3aR*,6aS*)-3-(4-butoxyphenyl)-5-methyl-4,6-dioxooctahydropyrrolo[3,4-c]pyrrole-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8721005
• LogD (pH = 7.4): 1.373017
• Log P: 1.385212
• Molar Refractivity: 93.2659 cm^3
• Polarizability: 37.09822 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: 2.0
• LOG S: -3.53
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7