8-(3-ethoxypropanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 419816
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCOCC)CCC2)CCc1ncccc1
• Canonical SMILES: CCOCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H31N3O3/c1-2-27-15-9-20(26)23-13-5-10-21(16-23)11-7-19(25)24(17-21)14-8-18-6-3-4-12-22-18/h3-4,6,12H,2,5,7-11,13-17H2,1H3
• InChIKey: ZPFDUTUEIZTFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-ethoxypropanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-ethoxypropanoyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3-ethoxypropanoyl)-2-(2-pyridin-2-ylethyl)-2,8-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): 0.6585258
• LogD (pH = 7.4): 0.7019146
• Log P: 0.7024991
• 摩尔折射率: 103.8017 cm^3
• 极化性: 40.55286 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -1.73
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7