1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 350916
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(n(nc1C)CC)C)CN1CC2(C(=O)Nc3c2cccc3)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC2(C1)C(=O)Nc1c2cccc1)C
• InChI: InChI=1S/C20H26N4O/c1-4-24-15(3)16(14(2)22-24)12-23-11-7-10-20(13-23)17-8-5-6-9-18(17)21-19(20)25/h5-6,8-9H,4,7,10-13H2,1-3H3,(H,21,25)
• InChIKey: ZWCVZXGTIFABJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.17985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.041144438
• LogD (pH = 7.4): 1.7222629
• Log P: 2.4101346
• 摩尔折射率: 113.0371 cm^3
• 极化性: 38.005695 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.09
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3