(3aS,6aR)-3-[2-(piperidin-1-yl)ethyl]-5-[3-(trifluoromethyl)pyridin-2-yl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 586143
• 分子式: C18H23F3N4O2
• 平均质量: 384.3960296
• 单一同位素质量: 384.17731066
• SMILES: N1(C(=O)O[C@H]2[C@@H]1CN(c1c(C(F)(F)F)cccn1)C2)CCN1CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCN1CCCCC1)CN(C2)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N4O2/c19-18(20,21)13-5-4-6-22-16(13)24-11-14-15(12-24)27-17(26)25(14)10-9-23-7-2-1-3-8-23/h4-6,14-15H,1-3,7-12H2/t14-,15+/m0/s1
• InChIKey: NBSYZHUFPUUBKO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-3-[2-(piperidin-1-yl)ethyl]-5-[3-(trifluoromethyl)pyridin-2-yl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-3-[2-(piperidin-1-yl)ethyl]-5-[3-(trifluoromethyl)pyridin-2-yl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-3-[2-(1-piperidinyl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]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): -0.09161591
• LogD (pH = 7.4): 1.8874124
• Log P: 2.8462481
• 摩尔折射率: 94.0943 cm^3
• 极化性: 35.081024 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.12
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4