8-(5,6-dimethylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 593642
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(N2CC3(CN(C(=O)CC3)Cc3ncccc3)CCC2)c(c(ncn1)C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCCN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C21H27N5O/c1-16-17(2)23-15-24-20(16)25-11-5-8-21(13-25)9-7-19(27)26(14-21)12-18-6-3-4-10-22-18/h3-4,6,10,15H,5,7-9,11-14H2,1-2H3
• InChIKey: LZQOJOYNLHXCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5,6-dimethylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5,6-dimethylpyrimidin-4-yl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5,6-dimethyl-4-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): 1.5358407
• LogD (pH = 7.4): 2.0146644
• Log P: 2.0257518
• 摩尔折射率: 106.0387 cm^3
• 极化性: 40.06297 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.81
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3