1-methyl-1'-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 821860
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H26N4O2/c1-14-7-8-17-15(13-14)19(24-23-17)20(27)26-11-9-22(10-12-26)16-5-3-4-6-18(16)25(2)21(22)28/h3-6,14H,7-13H2,1-2H3,(H,23,24)
• InChIKey: CLJVAPMPCBODPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.262882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1965618
• LogD (pH = 7.4): 2.1966043
• Log P: 2.1966636
• 摩尔折射率: 108.4148 cm^3
• 极化性: 40.525005 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.89
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1