9-(2,6-dimethylpyridin-4-yl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 820152
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(nc(c1)C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)c2cc(C)nc(c2)C)CCC1=O
• InChI: InChI=1S/C18H27N3O/c1-4-20-13-18(6-5-17(20)22)7-9-21(10-8-18)16-11-14(2)19-15(3)12-16/h11-12H,4-10,13H2,1-3H3
• InChIKey: AOCXMCCKDOSPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylpyridin-4-yl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-dimethylpyridin-4-yl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,6-dimethylpyridin-4-yl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.54384696
• LogD (pH = 7.4): -0.2503233
• Log P: 1.3677089
• 摩尔折射率: 89.4234 cm^3
• 极化性: 34.101894 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.55
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2