methyl (1S,3S,3aR,6aS)-3-(3-cyanophenyl)-5-ethyl-1-(hydroxymethyl)-4,6-dioxo-octahydropyrrolo[3,4-c]pyrrole-1-carboxylate

• ChemBase ID: 699062
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: [C@@H]12[C@@](N[C@@H]([C@@H]1C(=O)N(C2=O)CC)c1cc(C#N)ccc1)(C(=O)OC)CO
• Canonical SMILES: CCN1C(=O)[C@@H]2[C@H](C1=O)[C@](N[C@@H]2c1cccc(c1)C#N)(CO)C(=O)OC
• InChI: InChI=1S/C18H19N3O5/c1-3-21-15(23)12-13(16(21)24)18(9-22,17(25)26-2)20-14(12)11-6-4-5-10(7-11)8-19/h4-7,12-14,20,22H,3,9H2,1-2H3/t12-,13-,14-,18-/m1/s1
• InChIKey: WBAJBJDQYKVCBM-UHQDVWGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897399
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3992083
• LogD (pH = 7.4): -0.1857856
• Log P: -0.18225569
• Molar Refractivity: 89.6563 cm^3
• Polarizability: 35.233868 Å^3
• Polar Surface Area: 119.73 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: -0.22
• LOG S: -3.19
• Polar Surface Area: 119.73 Å^2
• Rotatable Bonds: 5