8-(5,6-dimethylpyrimidin-4-yl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 840780
• 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)C2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C23H30N4O/c1-18-19(2)24-17-25-22(18)26-13-10-23(11-14-26)15-21(28)27(16-23)12-6-9-20-7-4-3-5-8-20/h3-5,7-8,17H,6,9-16H2,1-2H3
• InChIKey: PCNRNUJZYOGLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5,6-dimethylpyrimidin-4-yl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5,6-dimethylpyrimidin-4-yl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5,6-dimethyl-4-pyrimidinyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8192484
• LogD (pH = 7.4): 3.2837226
• Log P: 3.294706
• 摩尔折射率: 113.6268 cm^3
• 极化性: 42.806763 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.95
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5