methyl 9-(piperidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 399061
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(=O)OC)CCC2(CC1)CCC(N1CCCCC1)CC2
• Canonical SMILES: COC(=O)N1CCC2(CC1)CCC(CC2)N1CCCCC1
• InChI: InChI=1S/C17H30N2O2/c1-21-16(20)19-13-9-17(10-14-19)7-5-15(6-8-17)18-11-3-2-4-12-18/h15H,2-14H2,1H3
• InChIKey: KLLPIFMULKMXBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.96253586
• LogD (pH = 7.4): -0.26458836
• Log P: 2.5161614
• 摩尔折射率: 84.5877 cm^3
• 极化性: 33.28011 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2