1-methyl-1'-(3-phenyl-1H-pyrazole-4-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 400142
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(C(=O)N2CCC3(C(=O)N(c4c3cccc4)C)CC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C23H22N4O2/c1-26-19-10-6-5-9-18(19)23(22(26)29)11-13-27(14-12-23)21(28)17-15-24-25-20(17)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,24,25)
• InChIKey: QQAKWNPCJRONSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.81201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.69652
• LogD (pH = 7.4): 2.6963818
• Log P: 2.696549
• 摩尔折射率: 111.6945 cm^3
• 极化性: 43.147602 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.99
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2