1-[(2-ethylpyrimidin-5-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 618852
• 分子式: C21H26F3N5
• 平均质量: 405.4598496
• 单一同位素质量: 405.21403052
• SMILES: C(c1cnc(N2CCC3(N(Cc4cnc(nc4)CC)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N5/c1-2-18-25-12-16(13-26-18)15-29-9-3-6-20(29)7-10-28(11-8-20)19-5-4-17(14-27-19)21(22,23)24/h4-5,12-14H,2-3,6-11,15H2,1H3
• InChIKey: OJTNQMUGJNJKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-5-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(2-ethylpyrimidin-5-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(2-ethyl-5-pyrimidinyl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4788467
• LogD (pH = 7.4): 2.3598137
• Log P: 3.6172628
• 摩尔折射率: 108.0268 cm^3
• 极化性: 39.628643 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.92
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5