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

• ChemBase ID: 542937
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C(=O)Nc1cc(ccc1)C)C2)CCc1ncccc1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-14-5-4-7-16(11-14)22-19(25)23-12-17-18(13-23)27-20(26)24(17)10-8-15-6-2-3-9-21-15/h2-7,9,11,17-18H,8,10,12-13H2,1H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: ZRFPVPDYMRWSMA-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403764
• 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: 38.314384 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: 1.84
• LOG S: -4.71
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4