N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 755330
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)C1NCC2(C1)CCNCC2)CCOC
• Canonical SMILES: COCCN(C(=O)C1NCC2(C1)CCNCC2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H35N5O2/c1-5-25-16(3)17(15(2)23-25)13-24(10-11-27-4)19(26)18-12-20(14-22-18)6-8-21-9-7-20/h18,21-22H,5-14H2,1-4H3
• InChIKey: WBIGKMZBTHFTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.505662
• LogD (pH = 7.4): -5.2410846
• Log P: -0.06060534
• 摩尔折射率: 118.8291 cm^3
• 极化性: 41.699905 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 0.48
• LOG S: -2.36
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7