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

• ChemBase编号: 409574
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C18H31N5O/c1-4-15-13(2)22-23(14(15)3)10-9-20-17(24)16-11-18(12-21-16)5-7-19-8-6-18/h16,19,21H,4-12H2,1-3H3,(H,20,24)
• InChIKey: GISAJCWPMKYDDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.590704
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.002191
• LogD (pH = 7.4): -4.7101784
• Log P: 0.44112396
• 摩尔折射率: 107.2589 cm^3
• 极化性: 37.32574 Å^3
• 极化表面积: 70.98 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: 4
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.31
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5