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

• ChemBase ID: 523370
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC(C)C)c1ncc(cc1)CC
• Canonical SMILES: COC(=O)[C@]1(CC(C)C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1ccc(cn1)CC
• InChI: InChI=1S/C20H27N3O4/c1-6-12-7-8-13(21-10-12)16-14-15(18(25)23(4)17(14)24)20(22-16,9-11(2)3)19(26)27-5/h7-8,10-11,14-16,22H,6,9H2,1-5H3/t14-,15-,16-,20-/m1/s1
• InChIKey: OIBFUOWWUIFJAA-AXHMDWHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.644612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6791703
• LogD (pH = 7.4): 1.8766314
• Log P: 1.8798391
• Molar Refractivity: 98.3542 cm^3
• Polarizability: 39.117363 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.0
• LOG S: -2.33
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 6