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

• ChemBase编号: 526943
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: c1(nc(cc(n1)OC)OC)N1CC2(CN(C(=O)CC2)Cc2cnccc2)CCC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H27N5O3/c1-28-17-11-18(29-2)24-20(23-17)25-10-4-7-21(14-25)8-6-19(27)26(15-21)13-16-5-3-9-22-12-16/h3,5,9,11-12H,4,6-8,10,13-15H2,1-2H3
• InChIKey: ZWESCYGIYQLDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethoxypyrimidin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4,6-dimethoxypyrimidin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4,6-dimethoxypyrimidin-2-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.1588223
• LogD (pH = 7.4): 2.2560384
• Log P: 2.2573893
• 摩尔折射率: 110.1141 cm^3
• 极化性: 41.605724 Å^3
• 极化表面积: 80.68 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: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.43
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 5