4-(5-acetylpyridin-2-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 324866
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(c2ncc(C(=O)C)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CCOC
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C20H30N4O3/c1-16(25)17-4-5-18(21-14-17)24-11-10-22(2)20(15-24)7-6-19(26)23(9-8-20)12-13-27-3/h4-5,14H,6-13,15H2,1-3H3
• InChIKey: XQHKDYAJWQWARD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylpyridin-2-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-acetylpyridin-2-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(5-acetylpyridin-2-yl)-9-(2-methoxyethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.072496
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6531569
• LogD (pH = 7.4): -0.013209705
• Log P: 0.33190373
• 摩尔折射率: 105.7504 cm^3
• 极化性: 40.22855 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5