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

• ChemBase编号: 779884
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C12(N(CCN(C1)C1CCN(C(=O)OCC)CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(C2(C1)CCC(=O)N(CC2)CC)C
• InChI: InChI=1S/C20H36N4O3/c1-4-22-13-10-20(9-6-18(22)25)16-24(15-14-21(20)3)17-7-11-23(12-8-17)19(26)27-5-2/h17H,4-16H2,1-3H3
• InChIKey: RMVXNFBVIAMIKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.1310341
• LogD (pH = 7.4): -1.6020812
• Log P: 0.1399339
• 摩尔折射率: 106.4921 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.75
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4