N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 832081
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C(C(=O)NCCCn2c(ncc2)CC)CC2(C1)CCNCC2)C
• Canonical SMILES: CCc1nccn1CCCNC(=O)C1CC2(CN1C)CCNCC2
• InChI: InChI=1S/C18H31N5O/c1-3-16-20-10-12-23(16)11-4-7-21-17(24)15-13-18(14-22(15)2)5-8-19-9-6-18/h10,12,15,19H,3-9,11,13-14H2,1-2H3,(H,21,24)
• InChIKey: CSZDKKUIWJNCFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.693658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.875952
• LogD (pH = 7.4): -3.8341978
• Log P: 0.09615665
• 摩尔折射率: 96.0513 cm^3
• 极化性: 37.490986 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.71
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6