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

• ChemBase ID: 560078
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)CC)c1cc2c(nc1)cccc2
• Canonical SMILES: COC(=O)[C@]1(CC)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H21N3O4/c1-4-20(19(26)27-3)15-14(17(24)23(2)18(15)25)16(22-20)12-9-11-7-5-6-8-13(11)21-10-12/h5-10,14-16,22H,4H2,1-3H3/t14-,15-,16-,20-/m1/s1
• InChIKey: KOTBQZRMJQDSAZ-AXHMDWHKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7361854
• LogD (pH = 7.4): 1.316122
• Log P: 1.3319272
• Molar Refractivity: 96.0877 cm^3
• Polarizability: 39.311577 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.42
• LOG S: -3.1
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4