methyl 9-[4-(pyridin-4-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 822854
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)OC)CCC2(CC1)CCC(N1CCN(c3ccncc3)CC1)CC2
• Canonical SMILES: COC(=O)N1CCC2(CC1)CCC(CC2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H32N4O2/c1-27-20(26)25-12-8-21(9-13-25)6-2-18(3-7-21)23-14-16-24(17-15-23)19-4-10-22-11-5-19/h4-5,10-11,18H,2-3,6-9,12-17H2,1H3
• InChIKey: YIBBCMCDULOLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[4-(pyridin-4-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: methyl 9-[4-(pyridin-4-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate
• 别名: methyl 9-(4-pyridin-4-ylpiperazin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 0.3627169
• Log P: 2.1863627
• 摩尔折射率: 106.8374 cm^3
• 极化性: 41.271843 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5254258

Provided by Chembridge

• Log P: 2.4
• LOG S: -2.96
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0