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

• ChemBase编号: 364425
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(N2CC3(CN(C(=O)CC3)Cc3ccncc3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C22H29N5O/c1-3-19-13-24-17(2)25-21(19)26-12-4-8-22(15-26)9-5-20(28)27(16-22)14-18-6-10-23-11-7-18/h6-7,10-11,13H,3-5,8-9,12,14-16H2,1-2H3
• InChIKey: NBRMSUJACGZZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-ethyl-2-methyl-4-pyrimidinyl)-2-(4-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): 2.1381938
• LogD (pH = 7.4): 2.8880782
• Log P: 2.909536
• 摩尔折射率: 111.1948 cm^3
• 极化性: 41.90319 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: 1.82
• LOG S: -2.22
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4