1-methyl-1'-[2-(1H-pyrazol-1-ylmethyl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 613560
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)C(Cn1nccc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C20H24N4O2/c1-15(14-24-11-5-10-21-24)18(25)23-12-8-20(9-13-23)16-6-3-4-7-17(16)22(2)19(20)26/h3-7,10-11,15H,8-9,12-14H2,1-2H3
• InChIKey: BDNQMHDEBTUHEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3874146
• LogD (pH = 7.4): 1.3875471
• Log P: 1.3875488
• 摩尔折射率: 110.2486 cm^3
• 极化性: 37.934837 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 2.08
• LOG S: -3.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3