2-(3-methylbut-2-en-1-yl)-8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 627824
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C20H27N3O3/c1-16(2)6-10-23-15-20(13-18(23)25)7-11-21(12-8-20)19(26)14-22-9-4-3-5-17(22)24/h3-6,9H,7-8,10-15H2,1-2H3
• InChIKey: PFWFXTHDGDCQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylbut-2-en-1-yl)-8-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(3-methylbut-2-en-1-yl)-8-[2-(2-oxopyridin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methyl-2-buten-1-yl)-8-[(2-oxo-1(2H)-pyridinyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.294937
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16015118
• LogD (pH = 7.4): 0.16015156
• Log P: 0.16015156
• 摩尔折射率: 102.3215 cm^3
• 极化性: 38.29184 Å^3
• 极化表面积: 60.93 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: 1.37
• LOG S: -2.98
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4