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

• ChemBase ID: 346889
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)C)(C)C(=O)OC
• InChI: InChI=1S/C20H24N2O5/c1-6-7-11-10-12(8-9-13(11)26-4)16-14-15(18(24)22(3)17(14)23)20(2,21-16)19(25)27-5/h6,8-10,14-16,21H,1,7H2,2-5H3/t14-,15-,16-,20-/m1/s1
• InChIKey: FUUWIIVOILXKKY-AXHMDWHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785196
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0318499
• LogD (pH = 7.4): 1.5784427
• Log P: 1.5926496
• Molar Refractivity: 98.3929 cm^3
• Polarizability: 38.683617 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -3.62
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6