7-(2-hydroxyethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 435188
• 分子式: C15H19F3N4O2
• 平均质量: 344.3321696
• 单一同位素质量: 344.14601053
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2nc(C(F)(F)F)ccn2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N4O2/c16-15(17,18)11-2-5-19-13(20-11)22-7-4-14(10-22)3-1-6-21(8-9-23)12(14)24/h2,5,23H,1,3-4,6-10H2
• InChIKey: GQLHMIYWSQUKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[4-(trifluoromethyl)-2-pyrimidinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.361578
• LogD (pH = 7.4): 1.362065
• Log P: 1.3620712
• 摩尔折射率: 81.6038 cm^3
• 极化性: 29.763939 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: 1.48
• LOG S: -2.98
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4