7-ethyl-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 579853
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C12(C(=O)N(CCC2)CC)CN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: CCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C17H23N3O3/c1-2-18-10-5-7-17(16(18)23)8-11-20(13-17)15(22)12-19-9-4-3-6-14(19)21/h3-4,6,9H,2,5,7-8,10-13H2,1H3
• InChIKey: SAXWAJIWWZIDQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-ethyl-2-[2-(2-oxopyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-ethyl-2-[(2-oxo-1(2H)-pyridinyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 16.2846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33235255
• LogD (pH = 7.4): -0.33235222
• Log P: -0.33235222
• 摩尔折射率: 88.0037 cm^3
• 极化性: 33.028263 Å^3
• 极化表面积: 60.93 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: 0.09
• LOG S: -2.9
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3