2-benzyl-8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 429203
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC2(CN(C(=O)C2)Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC2(CC1)CN(C(=O)C2)Cc1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-4-27-19(3)21(18(2)24-27)16-25-12-10-23(11-13-25)14-22(28)26(17-23)15-20-8-6-5-7-9-20/h5-9H,4,10-17H2,1-3H3
• InChIKey: SKIJFVIFZAWEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-benzyl-8-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-benzyl-8-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): -0.76133335
• LogD (pH = 7.4): 0.9696795
• Log P: 2.19469
• 摩尔折射率: 125.1676 cm^3
• 极化性: 43.548943 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: 2.77
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5