2-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 690461
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Cn2c(c(nc2)C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1cnc(c1C)C
• InChI: InChI=1S/C18H28N4O3/c1-14-15(2)22(13-19-14)11-16(23)21-8-6-18(12-21)5-4-7-20(17(18)24)9-10-25-3/h13H,4-12H2,1-3H3
• InChIKey: JBVYYNPGUAJBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(4,5-dimethylimidazol-1-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5182393
• LogD (pH = 7.4): -0.7155575
• Log P: -0.5672903
• 摩尔折射率: 95.0073 cm^3
• 极化性: 36.304325 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.12
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5