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

• ChemBase编号: 450279
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(c(cn1)C)CC)N1CC2(CN(C(=O)CC2)Cc2ncccc2)CCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H29N5O/c1-3-19-17(2)13-24-21(25-19)26-12-6-9-22(15-26)10-8-20(28)27(16-22)14-18-7-4-5-11-23-18/h4-5,7,11,13H,3,6,8-10,12,14-16H2,1-2H3
• InChIKey: MEIYWNUSKPRZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-ethyl-5-methylpyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4-ethyl-5-methylpyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-ethyl-5-methyl-2-pyrimidinyl)-2-(2-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): 2.784229
• LogD (pH = 7.4): 2.810278
• Log P: 2.810616
• 摩尔折射率: 110.2981 cm^3
• 极化性: 41.906746 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.24
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4