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

• ChemBase编号: 486051
• 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)Cc3ccncc3)CCC2)nc(cc(n1)C)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCCN(C2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H27N5O/c1-16-12-17(2)24-20(23-16)25-11-3-7-21(14-25)8-4-19(27)26(15-21)13-18-5-9-22-10-6-18/h5-6,9-10,12H,3-4,7-8,11,13-15H2,1-2H3
• InChIKey: HNKFWXXTFXDKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4,6-dimethylpyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(4,6-dimethylpyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4,6-dimethylpyrimidin-2-yl)-2-(pyridin-4-ylmethyl)-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): 1.4207373
• LogD (pH = 7.4): 1.6432574
• Log P: 1.6465572
• 摩尔折射率: 105.7437 cm^3
• 极化性: 40.06439 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: 2.47
• LOG S: -2.67
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3