7-(2-hydroxyethyl)-2-[5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 447549
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)12-2-3-13(20-10-12)22-7-5-15(11-22)4-1-6-21(8-9-23)14(15)24/h2-3,10,23H,1,4-9,11H2
• InChIKey: YUQGASSDARLQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4080015
• LogD (pH = 7.4): 1.5946904
• Log P: 1.5977303
• 摩尔折射率: 83.5221 cm^3
• 极化性: 30.56261 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.87
• LOG S: -3.3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4