(3aS,6aR)-3-[2-(pyridin-2-yl)ethyl]-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase ID: 816547
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1n(c2nccs2)ccc1)CCc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C20H21N5O2S/c26-20-25(10-6-15-4-1-2-7-21-15)17-13-23(14-18(17)27-20)12-16-5-3-9-24(16)19-22-8-11-28-19/h1-5,7-9,11,17-18H,6,10,12-14H2/t17-,18+/m0/s1
• InChIKey: YZSALOVLBDOYIA-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aR)-3-[2-(pyridin-2-yl)ethyl]-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC Traditional name: (3aS,6aR)-3-[2-(pyridin-2-yl)ethyl]-5-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• Synonyms: (3aS*,6aR*)-3-[2-(2-pyridinyl)ethyl]-5-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6625811
• LogD (pH = 7.4): 2.5679672
• Log P: 2.6058047
• Molar Refractivity: 114.8615 cm^3
• Polarizability: 40.835842 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.97
• LOG S: -2.39
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6