9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 779414
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C22H29N5O/c1-3-19-14-24-17(2)25-21(19)26-12-8-22(9-13-26)7-4-20(28)27(16-22)15-18-5-10-23-11-6-18/h5-6,10-11,14H,3-4,7-9,12-13,15-16H2,1-2H3
• InChIKey: CGBIMXPKANSSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,9-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): 1.9881381
• LogD (pH = 7.4): 2.7419105
• Log P: 2.7635963
• 摩尔折射率: 111.3488 cm^3
• 极化性: 41.903202 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: 1.74
• LOG S: -2.15
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4