2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 533193
• 分子式: C14H17ClF3N3
• 平均质量: 319.7530896
• 单一同位素质量: 319.1063099
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)CC2(CC1)CNCCC2
• Canonical SMILES: Clc1cc(cnc1N1CCC2(C1)CCCNC2)C(F)(F)F
• InChI: InChI=1S/C14H17ClF3N3/c15-11-6-10(14(16,17)18)7-20-12(11)21-5-3-13(9-21)2-1-4-19-8-13/h6-7,19H,1-5,8-9H2
• InChIKey: FWFKJOIDXLUESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.122127965
• LogD (pH = 7.4): 0.53381896
• Log P: 3.1047022
• 摩尔折射率: 76.9086 cm^3
• 极化性: 28.41569 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.34
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 1