1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane

• ChemBase编号: 487227
• 分子式: C25H27F3N4O2
• 平均质量: 472.5026896
• 单一同位素质量: 472.20861078
• SMILES: C1(C2(C1)CCN(C(=O)c1c(C(F)(F)F)cccc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H27F3N4O2/c26-25(27,28)19-6-2-1-5-18(19)22(33)31-11-8-24(9-12-31)17-20(24)23(34)32-15-13-30(14-16-32)21-7-3-4-10-29-21/h1-7,10,20H,8-9,11-17H2
• InChIKey: SUGWIBLKJGVRJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane
• 别名: 1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-[2-(trifluoromethyl)benzoyl]-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): 2.2339327
• LogD (pH = 7.4): 3.0590358
• Log P: 3.1009722
• 摩尔折射率: 122.8277 cm^3
• 极化性: 45.189896 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.38
• LOG S: -5.62
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3