1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-[3-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane

• ChemBase编号: 349838
• 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)c1cc(C(F)(F)F)ccc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc(c1)C(F)(F)F)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C25H27F3N4O2/c26-25(27,28)19-5-3-4-18(16-19)22(33)31-10-7-24(8-11-31)17-20(24)23(34)32-14-12-30(13-15-32)21-6-1-2-9-29-21/h1-6,9,16,20H,7-8,10-15,17H2
• InChIKey: SPJICRHZVPVQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-[3-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-[3-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane
• 别名: 1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-[3-(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): 2.2339325
• LogD (pH = 7.4): 3.0590358
• Log P: 3.1009722
• 摩尔折射率: 122.8277 cm^3
• 极化性: 45.188763 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: -6.12
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3