1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 486016
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: N1(C(=O)CN2CCNCC2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)CN1CCNCC1
• InChI: InChI=1S/C15H28N4O/c1-17-7-2-15(13-17)3-8-19(9-4-15)14(20)12-18-10-5-16-6-11-18/h16H,2-13H2,1H3
• InChIKey: MDBFZMFYYFEVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(piperazin-1-yl)ethanone
• 别名: 2-methyl-8-(piperazin-1-ylacetyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.2380414
• LogD (pH = 7.4): -4.417377
• Log P: -0.83549124
• 摩尔折射率: 81.3793 cm^3
• 极化性: 31.958336 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.42
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2