8-(2,6-dimethylpyridin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 579070
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(nc(c1)C)C)CCC2)Cc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)c1cc(C)nc(c1)C
• InChI: InChI=1S/C22H28N4O/c1-17-12-20(13-18(2)24-17)25-11-5-8-22(15-25)9-7-21(27)26(16-22)14-19-6-3-4-10-23-19/h3-4,6,10,12-13H,5,7-9,11,14-16H2,1-2H3
• InChIKey: JSGWNWUIZNGVAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethylpyridin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,6-dimethylpyridin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,6-dimethyl-4-pyridinyl)-2-(2-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): -0.1741279
• LogD (pH = 7.4): 0.13812682
• Log P: 1.7550809
• 摩尔折射率: 106.4543 cm^3
• 极化性: 40.955025 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.45
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3