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

• ChemBase编号: 851375
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1cn(nc1)CC)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cnn(c2)CC)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-26-18-23(14-21(22(26)28)20-8-6-5-7-9-20)10-12-25(13-11-23)16-19-15-24-27(4-2)17-19/h5-9,15,17,21H,3-4,10-14,16,18H2,1-2H3
• InChIKey: IBPBYHAKRNSXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[(1-ethylpyrazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): -0.080490924
• LogD (pH = 7.4): 1.6923239
• Log P: 2.6174521
• 摩尔折射率: 124.8329 cm^3
• 极化性: 43.710575 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5