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

• ChemBase ID: 685895
• Molecular Formular: C19H24N2O7
• Molecular Mass: 392.40306
• Monoisotopic Mass: 392.15835112
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C19H24N2O7/c1-19(18(24)28-6)12-11(16(22)21(2)17(12)23)13(20-19)9-7-8-10(25-3)15(27-5)14(9)26-4/h7-8,11-13,20H,1-6H3/t11-,12-,13-,19-/m1/s1
• InChIKey: LYAWZHSPVBBTPF-BLLFTHONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781543
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.043543246
• LogD (pH = 7.4): 0.17509621
• Log P: 0.17873634
• Molar Refractivity: 97.032 cm^3
• Polarizability: 38.53215 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.31
• LOG S: -3.63
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 6