ethyl 4-{3-azaspiro[5.5]undecan-9-yl}piperazine-1-carboxylate

• ChemBase编号: 656277
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C(=O)OCC)CCN(C2CCC3(CC2)CCNCC3)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C17H31N3O2/c1-2-22-16(21)20-13-11-19(12-14-20)15-3-5-17(6-4-15)7-9-18-10-8-17/h15,18H,2-14H2,1H3
• InChIKey: VIPNIEDIXIRDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-azaspiro[5.5]undecan-9-yl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-azaspiro[5.5]undecan-9-yl}piperazine-1-carboxylate
• 别名: ethyl 4-(3-azaspiro[5.5]undec-9-yl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1455884
• LogD (pH = 7.4): -1.9172733
• Log P: 1.486675
• 摩尔折射率: 87.9497 cm^3
• 极化性: 34.80766 Å^3
• 极化表面积: 44.81 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: 1.93
• LOG S: -2.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3