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

• ChemBase编号: 481871
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)NCC2CCCCC2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C19H33N3O3/c1-25-13-12-21-10-5-8-19(17(21)23)9-11-22(15-19)18(24)20-14-16-6-3-2-4-7-16/h16H,2-15H2,1H3,(H,20,24)
• InChIKey: MWEXVQUPPBOOGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3264104
• LogD (pH = 7.4): 1.3264111
• Log P: 1.3264111
• 摩尔折射率: 97.2341 cm^3
• 极化性: 37.80395 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5