8-[(5-ethylpyridin-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 456795
• 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)CN(Cc1ncc(cc1)CC)CCC2)Cc1ccncc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O/c1-2-19-4-5-21(25-14-19)16-26-13-3-9-23(17-26)10-6-22(28)27(18-23)15-20-7-11-24-12-8-20/h4-5,7-8,11-12,14H,2-3,6,9-10,13,15-18H2,1H3
• InChIKey: CAJJHUOZBAOQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethylpyridin-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethylpyridin-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-2-pyridinyl)methyl]-2-(4-pyridinylmethyl)-2,8-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): 0.09326651
• LogD (pH = 7.4): 1.8688388
• Log P: 2.2836835
• 摩尔折射率: 111.0276 cm^3
• 极化性: 43.26564 Å^3
• 极化表面积: 49.33 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: 1.74
• LOG S: -2.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5