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

• ChemBase编号: 794489
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COCCOC)CCC2)CCc1ncccc1
• Canonical SMILES: COCCOCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C21H31N3O4/c1-27-13-14-28-15-20(26)23-11-4-8-21(16-23)9-6-19(25)24(17-21)12-7-18-5-2-3-10-22-18/h2-3,5,10H,4,6-9,11-17H2,1H3
• InChIKey: ZUUJQWRTIPTGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-methoxyethoxy)acetyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(2-methoxyethoxy)acetyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-methoxyethoxy)acetyl]-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.814398
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.017729873
• LogD (pH = 7.4): 0.061118424
• Log P: 0.061702874
• 摩尔折射率: 105.3972 cm^3
• 极化性: 41.26359 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -1.2
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 8