N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 850254
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1cn(nc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)C1CC2(CN1C)CCNCC2)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H33N5O2/c1-4-24-14-16(12-21-24)13-23(9-10-26-3)18(25)17-11-19(15-22(17)2)5-7-20-8-6-19/h12,14,17,20H,4-11,13,15H2,1-3H3
• InChIKey: DWVGZXOYTGBSRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.8956037
• LogD (pH = 7.4): -3.6458867
• Log P: -0.008488894
• 摩尔折射率: 114.3826 cm^3
• 极化性: 40.017902 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.13
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7