2-(2-hydroxyethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 518122
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCO)CC2)cccc1C(F)(F)F
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2cccc(n2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C17H22F3N3O2/c18-17(19,20)13-2-1-3-14(21-13)22-8-6-16(7-9-22)5-4-15(25)23(12-16)10-11-24/h1-3,24H,4-12H2
• InChIKey: RPYDDHWDCZDLBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9153888
• LogD (pH = 7.4): 1.9162045
• Log P: 1.916215
• 摩尔折射率: 87.6993 cm^3
• 极化性: 32.376972 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: 2.23
• LOG S: -3.71
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4