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

• ChemBase编号: 369198
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(CN(C(=O)CC2)CCc2ccccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccc1)CCN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C23H30N4O/c1-18-19(2)24-17-25-22(18)26-14-11-23(12-15-26)10-8-21(28)27(16-23)13-9-20-6-4-3-5-7-20/h3-7,17H,8-16H2,1-2H3
• InChIKey: FJRJIPHXURDVKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5,6-dimethylpyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5,6-dimethylpyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5,6-dimethylpyrimidin-4-yl)-2-(2-phenylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.819246
• LogD (pH = 7.4): 3.2837224
• Log P: 3.294706
• 摩尔折射率: 113.6268 cm^3
• 极化性: 42.806587 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.88
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4