8-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 836503
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC2(N(C(=O)CC2)OC)CC1)C)c1ccccc1
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C22H28N4O3/c1-16-19(17(2)25(23-16)18-7-5-4-6-8-18)15-21(28)24-13-11-22(12-14-24)10-9-20(27)26(22)29-3/h4-8H,9-15H2,1-3H3
• InChIKey: DRIFLMOGOAHEIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2228268
• LogD (pH = 7.4): 1.2237173
• Log P: 1.2237287
• 摩尔折射率: 110.9415 cm^3
• 极化性: 42.84011 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.58
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4