9-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 486023
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: C(=O)(CC1N(CCN(C1)C)C)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CC2CN(C)CCN2C)CCC1=O
• InChI: InChI=1S/C19H34N4O2/c1-4-22-15-19(6-5-17(22)24)7-9-23(10-8-19)18(25)13-16-14-20(2)11-12-21(16)3/h16H,4-15H2,1-3H3
• InChIKey: SOKYGJAMYZSCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,4-dimethyl-2-piperazinyl)acetyl]-2-ethyl-2,9-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): -3.2069595
• LogD (pH = 7.4): -1.4598286
• Log P: -0.30618703
• 摩尔折射率: 100.0187 cm^3
• 极化性: 39.00971 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.92
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3