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

• ChemBase编号: 408833
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(OC(F)F)cccc1)Cc1ncccc1
• Canonical SMILES: FC(Oc1ccccc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)Cc1ccccn1)F
• InChI: InChI=1S/C19H19F2N3O3/c20-18(21)26-16-7-2-1-5-13(16)9-23-11-15-17(12-23)27-19(25)24(15)10-14-6-3-4-8-22-14/h1-8,15,17-18H,9-12H2/t15-,17+/m0/s1
• InChIKey: FQMCBTJWBAIFCR-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3772466
• LogD (pH = 7.4): 2.9004989
• Log P: 2.9133165
• 摩尔折射率: 92.3226 cm^3
• 极化性: 35.90095 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.52
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 6