ethyl 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]piperidine-1-carboxylate

• ChemBase编号: 769311
• 分子式: C23H41N3O2
• 平均质量: 391.59054
• 单一同位素质量: 391.31987757
• SMILES: N1(CC2(CN(CC3CCCCC3)CCC2)CC1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C23H41N3O2/c1-2-28-22(27)25-14-9-21(10-15-25)26-16-12-23(19-26)11-6-13-24(18-23)17-20-7-4-3-5-8-20/h20-21H,2-19H2,1H3
• InChIKey: RMSYFWUYLOBOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0041635
• LogD (pH = 7.4): -0.8166633
• Log P: 3.0820346
• 摩尔折射率: 114.6092 cm^3
• 极化性: 45.129665 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.04
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3