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

• ChemBase ID: 582898
• Molecular Formular: C19H24N4O5
• Molecular Mass: 388.41766
• Monoisotopic Mass: 388.17466989
• SMILES: [C@@H]12[C@@H](C(=O)N(C1=O)C)[C@H](N[C@]2(C(=O)OC)C)c1c(N2CCOCC2)nccc1
• Canonical SMILES: COC(=O)[C@]1(C)N[C@@H]([C@H]2[C@@H]1C(=O)N(C2=O)C)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H24N4O5/c1-19(18(26)27-3)13-12(16(24)22(2)17(13)25)14(21-19)11-5-4-6-20-15(11)23-7-9-28-10-8-23/h4-6,12-14,21H,7-10H2,1-3H3/t12-,13-,14-,19-/m1/s1
• InChIKey: NEHSQHKKDCXNRB-QGDIXAPHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.780828
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.44835368
• LogD (pH = 7.4): -0.08841812
• Log P: -0.081921354
• Molar Refractivity: 99.3021 cm^3
• Polarizability: 38.525997 Å^3
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.12
• LOG S: -3.24
• Polar Surface Area: 101.07 Å^2
• Rotatable Bonds: 4