1-ethyl-8-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 345529
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)CCc1c(n(nc1C)C)C)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H27N5O3/c1-5-23-17(26)19-16(25)18(23)8-10-22(11-9-18)15(24)7-6-14-12(2)20-21(4)13(14)3/h5-11H2,1-4H3,(H,19,25,26)
• InChIKey: ICMYGXSBLOLVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[3-(trimethylpyrazol-4-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3527139
• LogD (pH = 7.4): -0.35059977
• Log P: -0.3501888
• 摩尔折射率: 108.421 cm^3
• 极化性: 36.75785 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.5
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4