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

• ChemBase ID: 742586
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1cc2c(noc2cc1)C
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc2c(c1)c(C)no2
• InChI: InChI=1S/C18H19N3O5/c1-8-10-7-9(5-6-11(10)26-20-8)14-12-13(16(23)21(3)15(12)22)18(2,19-14)17(24)25-4/h5-7,12-14,19H,1-4H3/t12-,13-,14-,18-/m1/s1
• InChIKey: GHAHNYSMAYFKKA-UHQDVWGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.785187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39575806
• LogD (pH = 7.4): 0.15226984
• Log P: 0.16654359
• Molar Refractivity: 90.0036 cm^3
• Polarizability: 36.16647 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.64
• LOG S: -2.35
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 3