8-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 649847
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)ccc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H30N4O2/c1-4-25-16-23(14-21(25)28)8-10-26(11-9-23)22(29)20-7-5-6-19(13-20)15-27-18(3)12-17(2)24-27/h5-7,12-13H,4,8-11,14-16H2,1-3H3
• InChIKey: YTQBAEZUSLHCJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5485172
• LogD (pH = 7.4): 1.5512506
• Log P: 1.5512855
• 摩尔折射率: 125.4967 cm^3
• 极化性: 43.013676 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: 1.42
• LOG S: -3.29
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4