9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 524730
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(n(nc1)C)C)CN1CCC2(CN(C(=O)C(C2)c2ccccc2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cnn(c2C)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-4-27-17-23(14-21(22(27)28)19-8-6-5-7-9-19)10-12-26(13-11-23)16-20-15-24-25(3)18(20)2/h5-9,15,21H,4,10-14,16-17H2,1-3H3
• InChIKey: WWCSVPZPTUNISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1,5-dimethylpyrazol-4-yl)methyl]-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethyl-4-phenyl-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): -0.46567225
• LogD (pH = 7.4): 1.2736264
• Log P: 2.4602056
• 摩尔折射率: 125.234 cm^3
• 极化性: 43.630856 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: 2.51
• LOG S: -4.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4