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

• ChemBase ID: 686615
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cc2OCOc2cc1OC
• InChI: InChI=1S/C18H20N2O7/c1-18(17(23)25-4)13-12(15(21)20(2)16(13)22)14(19-18)8-5-10-11(27-7-26-10)6-9(8)24-3/h5-6,12-14,19H,7H2,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: WZKGPRJBKOBCSD-UHQDVWGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.781547
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.08576734
• LogD (pH = 7.4): 0.11406385
• Log P: 0.11731234
• Molar Refractivity: 89.8725 cm^3
• Polarizability: 35.99247 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.56
• LOG S: -2.43
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 4