2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 850206
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)CC(=O)N
• InChI: InChI=1S/C17H26N6O3/c1-4-23-16(26)22(11-14(18)24)15(25)17(23)5-7-21(8-6-17)10-13-9-20(3)19-12(13)2/h9H,4-8,10-11H2,1-3H3,(H2,18,24)
• InChIKey: ZSKJUOGWXLKDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.737072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1413307
• LogD (pH = 7.4): -2.3687198
• Log P: -1.4363631
• 摩尔折射率: 107.0933 cm^3
• 极化性: 36.53081 Å^3
• 极化表面积: 104.77 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: 6
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.51
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 4