2-{3-oxo-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 516476
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(C(F)(F)F)ccn1)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)c2nccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C17H21F3N4O2/c18-17(19,20)12-2-6-22-14(9-12)23-7-4-16(5-8-23)3-1-15(26)24(11-16)10-13(21)25/h2,6,9H,1,3-5,7-8,10-11H2,(H2,21,25)
• InChIKey: XCWFZDKLOWNYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{3-oxo-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-{3-oxo-9-[4-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undec-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.748182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23685335
• LogD (pH = 7.4): 0.87029576
• Log P: 0.89150727
• 摩尔折射率: 89.6858 cm^3
• 极化性: 33.01078 Å^3
• 极化表面积: 79.53 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: 1.31
• LOG S: -3.02
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4