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

• ChemBase编号: 846699
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(nc(c1)C)C)CC2)CCc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)c1cc(C)nc(c1)C
• InChI: InChI=1S/C23H30N4O/c1-18-15-21(16-19(2)25-18)26-13-8-23(9-14-26)7-3-22(28)27(17-23)12-6-20-4-10-24-11-5-20/h4-5,10-11,15-16H,3,6-9,12-14,17H2,1-2H3
• InChIKey: WEAUWGLVPYVUTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22148548
• LogD (pH = 7.4): 0.18659447
• Log P: 1.8063629
• 摩尔折射率: 111.8855 cm^3
• 极化性: 42.798805 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.69
• LOG S: -2.96
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4