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

• ChemBase编号: 531439
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)CCc1c([nH]nc1C)C)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)Nc1c2cccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H24N4O2/c1-13-15(14(2)23-22-13)8-9-18(25)24-11-5-10-20(12-24)16-6-3-4-7-17(16)21-19(20)26/h3-4,6-7H,5,8-12H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: HUXZWGZZXYASOC-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.174961
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7075535
• LogD (pH = 7.4): 1.7109362
• Log P: 1.7109802
• 摩尔折射率: 102.054 cm^3
• 极化性: 37.776894 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: 2.66
• LOG S: -4.04
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3