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

• ChemBase编号: 858121
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)C
• InChI: InChI=1S/C23H31N5O/c1-3-20-16-25-18(2)26-22(20)27-14-9-23(10-15-27)8-4-21(29)28(17-23)13-7-19-5-11-24-12-6-19/h5-6,11-12,16H,3-4,7-10,13-15,17H2,1-2H3
• InChIKey: NMCRWFPBTHHJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(2-pyridin-4-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): 2.2562027
• LogD (pH = 7.4): 3.0160992
• Log P: 3.0378957
• 摩尔折射率: 116.1038 cm^3
• 极化性: 43.746544 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.72
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5