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

• ChemBase编号: 755630
• 分子式: C20H27F2N3O3
• 平均质量: 395.4434864
• 单一同位素质量: 395.20204818
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(C2)Cc1c(OC(F)F)cccc1)CCN1CCCCC1
• Canonical SMILES: FC(Oc1ccccc1CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCN1CCCCC1)F
• InChI: InChI=1S/C20H27F2N3O3/c21-19(22)27-17-7-3-2-6-15(17)12-24-13-16-18(14-24)28-20(26)25(16)11-10-23-8-4-1-5-9-23/h2-3,6-7,16,18-19H,1,4-5,8-14H2/t16-,18+/m0/s1
• InChIKey: HMCWOIDHCAQAJM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-{[2-(difluoromethoxy)phenyl]methyl}-3-[2-(piperidin-1-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-{[2-(difluoromethoxy)phenyl]methyl}-3-[2-(piperidin-1-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-[2-(difluoromethoxy)benzyl]-3-[2-(1-piperidinyl)ethyl]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): 0.038180653
• LogD (pH = 7.4): 2.2286766
• Log P: 3.1940544
• 摩尔折射率: 100.5502 cm^3
• 极化性: 39.032417 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -1.77
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7