N-cyclohexyl-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase编号: 603210
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C18H31N3O3/c1-24-13-12-20-10-5-8-18(16(20)22)9-11-21(14-18)17(23)19-15-6-3-2-4-7-15/h15H,2-14H2,1H3,(H,19,23)
• InChIKey: KOBIHGJCIRXHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC传统名: N-cyclohexyl-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• 别名: N-cyclohexyl-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.216389
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0113975
• LogD (pH = 7.4): 1.0113984
• Log P: 1.0113984
• 摩尔折射率: 92.5033 cm^3
• 极化性: 35.968197 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3