1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(4-ethylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 473675
• 分子式: C21H40N4O
• 平均质量: 364.5685
• 单一同位素质量: 364.32021192
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C21H40N4O/c1-5-22-11-13-23(14-12-22)15-19(26)25-10-8-21(18-25)7-6-9-24(17-21)16-20(2,3)4/h5-18H2,1-4H3
• InChIKey: XAOLFGYMJFNTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
• 别名: 7-(2,2-dimethylpropyl)-2-[(4-ethyl-1-piperazinyl)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.0957193
• LogD (pH = 7.4): -1.1395447
• Log P: 1.6825762
• 摩尔折射率: 109.4109 cm^3
• 极化性: 43.0178 Å^3
• 极化表面积: 30.03 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: 2.18
• LOG S: 0.36
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4