1-methyl-1'-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 672454
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCc1n[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H22N4O3/c1-23-16-5-3-2-4-15(16)20(19(23)27)10-12-24(13-11-20)18(26)9-7-14-6-8-17(25)22-21-14/h2-6,8H,7,9-13H2,1H3,(H,22,25)
• InChIKey: QTMPHQUZQRCXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25642166
• LogD (pH = 7.4): 0.2561222
• Log P: 0.2564257
• 摩尔折射率: 101.2594 cm^3
• 极化性: 38.044643 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3