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

• ChemBase ID: 576895
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: [C@H]12[C@@H](C(=O)N(C2=O)C)[C@H](N[C@@]1(CC(=O)OC)C(=O)OC)c1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@]1(CC(=O)OC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cc1)O
• InChI: InChI=1S/C18H20N2O7/c1-20-15(23)12-13(16(20)24)18(17(25)27-3,8-11(22)26-2)19-14(12)9-4-6-10(21)7-5-9/h4-7,12-14,19,21H,8H2,1-3H3/t12-,13-,14-,18-/m1/s1
• InChIKey: RDQXKJKITLRNRE-UHQDVWGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.485163
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.28451756
• LogD (pH = 7.4): -0.15328749
• Log P: -0.14773303
• Molar Refractivity: 90.4278 cm^3
• Polarizability: 36.060314 Å^3
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 0.05
• LOG S: -2.71
• Polar Surface Area: 122.24 Å^2
• Rotatable Bonds: 6