2-ethyl-8-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 451952
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)Cn2nc(c(c2C)CC)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-5-17-15(3)21-24(16(17)4)12-19(26)23-11-7-9-20(14-23)10-8-18(25)22(6-2)13-20/h5-14H2,1-4H3
• InChIKey: SXVXUGOZPIRQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2035314
• LogD (pH = 7.4): 1.2056519
• Log P: 1.205679
• 摩尔折射率: 113.8017 cm^3
• 极化性: 39.17416 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.04
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4