8-(5,6-dimethylpyrimidin-4-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 570709
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)c1ncnc(c1C)C)C
• InChI: InChI=1S/C19H28N4O/c1-14(2)5-8-23-12-19(11-17(23)24)6-9-22(10-7-19)18-15(3)16(4)20-13-21-18/h5,13H,6-12H2,1-4H3
• InChIKey: SZQFYXOCJYCVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5,6-dimethylpyrimidin-4-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5,6-dimethylpyrimidin-4-yl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(5,6-dimethyl-4-pyrimidinyl)-2-(3-methyl-2-buten-1-yl)-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): 1.7227914
• LogD (pH = 7.4): 2.1872656
• Log P: 2.198249
• 摩尔折射率: 98.7764 cm^3
• 极化性: 36.651707 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3