8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 709892
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O2/c1-10-11(2)21-15(17(18,19)20)22-13(10)24-6-4-16(5-7-24)8-12(14(25)26)23(3)9-16/h12H,4-9H2,1-3H3,(H,25,26)
• InChIKey: IDGOXRDDHTUAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.5978821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.346088
• LogD (pH = 7.4): 0.34598944
• Log P: 0.34635866
• 摩尔折射率: 91.4972 cm^3
• 极化性: 33.427917 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -4.95
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3