9-(6-methylpyrimidin-4-yl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 378786
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)C)CC2)CCc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)c1ncnc(c1)C
• InChI: InChI=1S/C21H27N5O/c1-17-13-19(24-16-23-17)25-11-7-21(8-12-25)6-4-20(27)26(15-21)10-5-18-3-2-9-22-14-18/h2-3,9,13-14,16H,4-8,10-12,15H2,1H3
• InChIKey: BVKPOQBFNDKLNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methylpyrimidin-4-yl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methylpyrimidin-4-yl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-methylpyrimidin-4-yl)-2-(2-pyridin-3-ylethyl)-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): 0.89064515
• LogD (pH = 7.4): 1.5466622
• Log P: 1.5636122
• 摩尔折射率: 106.4287 cm^3
• 极化性: 40.139915 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: 1.47
• LOG S: -1.82
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4