8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 715519
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(nc(cc1C)C)c1c(CN2CC3(CN(C(=O)CC3)CC)CCC2)cccc1
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2ccccc2n2nc(cc2C)C)CCC1=O
• InChI: InChI=1S/C23H32N4O/c1-4-26-17-23(12-10-22(26)28)11-7-13-25(16-23)15-20-8-5-6-9-21(20)27-19(3)14-18(2)24-27/h5-6,8-9,14H,4,7,10-13,15-17H2,1-3H3
• InChIKey: MZUXFLPLUUNPLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[2-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-2-ethyl-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): -0.48227966
• LogD (pH = 7.4): 1.1028285
• Log P: 2.7286513
• 摩尔折射率: 114.4603 cm^3
• 极化性: 44.319267 Å^3
• 极化表面积: 41.37 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: 3.43
• LOG S: -4.9
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4