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

• ChemBase编号: 733371
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C1NC2(C(=O)N1CCc1c(C)nn(c1C)C)CCNCC2
• InChI: InChI=1S/C15H23N5O2/c1-10-12(11(2)19(3)18-10)4-9-20-13(21)15(17-14(20)22)5-7-16-8-6-15/h16H,4-9H2,1-3H3,(H,17,22)
• InChIKey: NHIIQJINKBQSSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.517261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8045413
• LogD (pH = 7.4): -3.1047072
• Log P: -0.7658936
• 摩尔折射率: 94.1512 cm^3
• 极化性: 31.52138 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.79
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3