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

• ChemBase编号: 539591
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncncc1CCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCCc1cncnc1N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C22H29N5O/c1-2-5-19-13-24-17-25-21(19)26-11-4-8-22(15-26)9-7-20(28)27(16-22)14-18-6-3-10-23-12-18/h3,6,10,12-13,17H,2,4-5,7-9,11,14-16H2,1H3
• InChIKey: ZJAAIEOUWREPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-propylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-propyl-4-pyrimidinyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4920607
• LogD (pH = 7.4): 2.698976
• Log P: 2.702047
• 摩尔折射率: 111.1714 cm^3
• 极化性: 41.98012 Å^3
• 极化表面积: 62.22 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: 2.07
• LOG S: -2.44
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5