2-(2-hydroxyethyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 754537
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2nccc(n2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C16H21F3N4O2/c17-16(18,19)12-2-6-20-14(21-12)22-7-4-15(5-8-22)3-1-13(25)23(11-15)9-10-24/h2,6,24H,1,3-5,7-11H2
• InChIKey: JWTLPPNPAQJQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-9-[4-(trifluoromethyl)pyrimidin-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2942004
• LogD (pH = 7.4): 1.2946991
• Log P: 1.2947055
• 摩尔折射率: 86.153 cm^3
• 极化性: 31.569214 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.19
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4