2-(2-methoxyethyl)-8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 596016
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCn1c(ncc1)C)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)CCCn2ccnc2C)CCC1=O
• InChI: InChI=1S/C20H32N4O3/c1-17-21-9-12-22(17)10-3-5-18(25)23-11-4-7-20(15-23)8-6-19(26)24(16-20)13-14-27-2/h9,12H,3-8,10-11,13-16H2,1-2H3
• InChIKey: SNTKPPAKFNYWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[4-(2-methylimidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -1.1738515
• LogD (pH = 7.4): -0.4060082
• Log P: -0.16094135
• 摩尔折射率: 103.5564 cm^3
• 极化性: 40.049072 Å^3
• 极化表面积: 67.67 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: 0.24
• LOG S: -3.46
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7