ethyl 4-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate

• ChemBase编号: 743221
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: N1(C(=O)OCC)CCC(N2CCC3(CC(=O)NC3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C16H27N3O3/c1-2-22-15(21)19-7-3-13(4-8-19)18-9-5-16(6-10-18)11-14(20)17-12-16/h13H,2-12H2,1H3,(H,17,20)
• InChIKey: XVRLJDXOHCAJOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate
• 别名: ethyl 4-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.79309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6834142
• LogD (pH = 7.4): -2.2445223
• Log P: -0.36373237
• 摩尔折射率: 83.747 cm^3
• 极化性: 32.6781 Å^3
• 极化表面积: 61.88 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: 1
• Log P: -0.21
• LOG S: -2.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3