methyl (1R,3S,3aR,6aS)-3-(2-chloro-3-hydroxy-4-methoxyphenyl)-1-ethyl-5-methyl-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 394519
• Molecular Formular: C18H21ClN2O6
• Molecular Mass: 396.82214
• Monoisotopic Mass: 396.10881408
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1c(c(c(cc1)OC)O)Cl
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(c(c1Cl)O)OC
• InChI: InChI=1S/C18H21ClN2O6/c1-5-18(17(25)27-4)11-10(15(23)21(2)16(11)24)13(20-18)8-6-7-9(26-3)14(22)12(8)19/h6-7,10-11,13,20,22H,5H2,1-4H3/t10-,11-,13-,18-/m1/s1
• InChIKey: COPLMYCYIFUCEZ-RDTWTUCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.411463
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.175228
• LogD (pH = 7.4): 1.2748811
• Log P: 1.3170806
• Molar Refractivity: 95.4153 cm^3
• Polarizability: 37.871014 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.32
• LOG S: -3.22
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5