(3aS,6aR)-3-(pyridin-2-ylmethyl)-5-[(2,3,6-trifluorophenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 834433
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(Cc1c(c(ccc1F)F)F)C2)Cc1ncccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C18H16F3N3O2/c19-13-4-5-14(20)17(21)12(13)8-23-9-15-16(10-23)26-18(25)24(15)7-11-3-1-2-6-22-11/h1-6,15-16H,7-10H2/t15-,16+/m0/s1
• InChIKey: FAXNEPHLGSKBKF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-(pyridin-2-ylmethyl)-5-[(2,3,6-trifluorophenyl)methyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-(pyridin-2-ylmethyl)-5-[(2,3,6-trifluorophenyl)methyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-(2-pyridinylmethyl)-5-(2,3,6-trifluorobenzyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.475511
• LogD (pH = 7.4): 2.571
• Log P: 2.5723352
• 摩尔折射率: 86.4997 cm^3
• 极化性: 33.056232 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3