(3aS,6aR)-N-(2-methylphenyl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

• ChemBase ID: 432558
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Nc1c(C)cccc1)C2)CCc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2[C@@H](C1)OC(=O)N2CCc1ccccn1)Nc1ccccc1C
• InChI: InChI=1S/C20H22N4O3/c1-14-6-2-3-8-16(14)22-19(25)23-12-17-18(13-23)27-20(26)24(17)11-9-15-7-4-5-10-21-15/h2-8,10,17-18H,9,11-13H2,1H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: ZKKRIYZHJJDNQN-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-N-(2-methylphenyl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• IUPAC Traditional name: (3aS,6aR)-N-(2-methylphenyl)-2-oxo-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxamide
• Synonyms: (3aS*,6aR*)-N-(2-methylphenyl)-2-oxo-3-(2-pyridin-2-ylethyl)hexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.581391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2608151
• LogD (pH = 7.4): 2.304199
• Log P: 2.3047838
• Molar Refractivity: 100.3815 cm^3
• Polarizability: 38.3149 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -1.62
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4