1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-[3-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 424786
• 分子式: C26H29F3N4O2
• 平均质量: 486.5292696
• 单一同位素质量: 486.22426085
• SMILES: C1(C2(C1)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H29F3N4O2/c27-26(28,29)20-5-3-4-19(16-20)17-23(34)32-10-7-25(8-11-32)18-21(25)24(35)33-14-12-31(13-15-33)22-6-1-2-9-30-22/h1-6,9,16,21H,7-8,10-15,17-18H2
• InChIKey: DIRQCVIOJSVGHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-[3-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-[3-(trifluoromethyl)phenyl]ethanone
• 别名: 1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-{[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.214098
• LogD (pH = 7.4): 3.0392013
• Log P: 3.0811374
• 摩尔折射率: 126.8791 cm^3
• 极化性: 47.217888 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -5.95
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4