ethyl 4-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}piperidine-1-carboxylate

• ChemBase编号: 735019
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: N1(C(=O)OCC)CCC(N2CCC3(C(=O)NCCN3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C16H28N4O3/c1-2-23-15(22)20-9-3-13(4-10-20)19-11-5-16(6-12-19)14(21)17-7-8-18-16/h13,18H,2-12H2,1H3,(H,17,21)
• InChIKey: UIEPCYOAERYFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}piperidine-1-carboxylate
• 别名: ethyl 4-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.400819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.597494
• LogD (pH = 7.4): -2.8107884
• Log P: -0.9849338
• 摩尔折射率: 87.1133 cm^3
• 极化性: 34.207493 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.58
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3