9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 794816
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC2(CN(C(=O)CC2)Cc2cnccc2)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)C
• InChI: InChI=1S/C23H31N5O/c1-4-20-17(2)25-18(3)26-22(20)27-12-9-23(10-13-27)8-7-21(29)28(16-23)15-19-6-5-11-24-14-19/h5-6,11,14H,4,7-10,12-13,15-16H2,1-3H3
• InChIKey: GRZMLGVRKGOXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-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): 1.6406264
• LogD (pH = 7.4): 2.876196
• Log P: 2.964324
• 摩尔折射率: 115.9403 cm^3
• 极化性: 43.66668 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: 2.2
• LOG S: -2.65
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4