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

• ChemBase ID: 597679
• Molecular Formular: C16H16Cl2N2O4
• Molecular Mass: 371.21524
• Monoisotopic Mass: 370.04871236
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C16H16Cl2N2O4/c1-16(15(23)24-3)11-10(13(21)20(2)14(11)22)12(19-16)8-6-7(17)4-5-9(8)18/h4-6,10-12,19H,1-3H3/t10-,11-,12-,16-/m1/s1
• InChIKey: GJLRCPNVXJKTSO-DSZLRUIBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7831955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6695999
• LogD (pH = 7.4): 1.8568436
• Log P: 1.8598394
• Molar Refractivity: 87.252 cm^3
• Polarizability: 34.745285 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.98
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3