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

• ChemBase编号: 619847
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)CCc1c([nH]nc1C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H24N4O2/c1-13-15(14(2)23-22-13)7-8-18(25)24-11-9-20(10-12-24)16-5-3-4-6-17(16)21-19(20)26/h3-6H,7-12H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: QKWSSLBSDVOTIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.551646
• LogD (pH = 7.4): 1.5550289
• Log P: 1.5550728
• 摩尔折射率: 102.208 cm^3
• 极化性: 37.777058 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 2.6
• LOG S: -3.99
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3