2-(2-methylpropyl)-8-[6-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 646310
• 分子式: C18H24F3N3O
• 平均质量: 355.3978696
• 单一同位素质量: 355.18714706
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(C(F)(F)F)ccc1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)c1cccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N3O/c1-13(2)11-24-12-17(10-16(24)25)6-8-23(9-7-17)15-5-3-4-14(22-15)18(19,20)21/h3-5,13H,6-12H2,1-2H3
• InChIKey: OPYFALUDPNIIEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-[6-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-[6-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[6-(trifluoromethyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4052248
• LogD (pH = 7.4): 3.406041
• Log P: 3.4060514
• 摩尔折射率: 90.5502 cm^3
• 极化性: 33.50208 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.14
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4