ethyl 4-{10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}piperidine-1-carboxylate

• ChemBase编号: 658248
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: N1(C(=O)OCC)CCC(N2CCC3(CC2)CCC(=O)NCC3)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C18H31N3O3/c1-2-24-17(23)21-11-4-15(5-12-21)20-13-8-18(9-14-20)6-3-16(22)19-10-7-18/h15H,2-14H2,1H3,(H,19,22)
• InChIKey: CCQPRMLUPHRJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{10-oxo-3,9-diazaspiro[5.6]dodecan-3-yl}piperidine-1-carboxylate
• 别名: ethyl 4-(10-oxo-3,9-diazaspiro[5.6]dodec-3-yl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.9498625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.050791
• LogD (pH = 7.4): -1.8956788
• Log P: 0.3694975
• 摩尔折射率: 93.103 cm^3
• 极化性: 36.349434 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: 0.32
• LOG S: -3.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3