ethyl 2-cyclohexyl-3-oxo-3-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}propanoate

• ChemBase编号: 443026
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: C(=O)(C(C(=O)OCC)C1CCCCC1)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCOC(=O)C(C(=O)N1CCC2(CC1)NCCNC2=O)C1CCCCC1
• InChI: InChI=1S/C19H31N3O4/c1-2-26-17(24)15(14-6-4-3-5-7-14)16(23)22-12-8-19(9-13-22)18(25)20-10-11-21-19/h14-15,21H,2-13H2,1H3,(H,20,25)
• InChIKey: QUWLWRVWFKDJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-cyclohexyl-3-oxo-3-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}propanoate
• IUPAC传统名: ethyl 2-cyclohexyl-3-oxo-3-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}propanoate
• 别名: ethyl 2-cyclohexyl-3-oxo-3-(5-oxo-1,4,9-triazaspiro[5.5]undec-9-yl)propanoate

理论计算性质

JChem

• Acid pKa: 13.638184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1402698
• LogD (pH = 7.4): 0.34106973
• Log P: 0.5516456
• 摩尔折射率: 96.8767 cm^3
• 极化性: 38.28881 Å^3
• 极化表面积: 87.74 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.11
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5