2-ethyl-9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 695337
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)C(Cn1nccc1)C
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)C(Cn2cccn2)C)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-3-20-14-18(6-5-16(20)23)7-11-21(12-8-18)17(24)15(2)13-22-10-4-9-19-22/h4,9-10,15H,3,5-8,11-14H2,1-2H3
• InChIKey: WTYAXXUFRIUAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-methyl-3-(pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-2,9-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): 0.54071456
• LogD (pH = 7.4): 0.5408473
• Log P: 0.54084903
• 摩尔折射率: 103.8462 cm^3
• 极化性: 35.73259 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: 1.06
• LOG S: -2.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4