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

• ChemBase编号: 358218
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)c1n[nH]c3c1cc(cc3)C)CCC2
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C22H22N4O2/c1-14-8-9-17-15(12-14)19(24-23-17)20(27)26-11-5-10-22(13-26)16-6-3-4-7-18(16)25(2)21(22)28/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,23,24)
• InChIKey: IBONKCNBLQVYLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.38805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7375245
• LogD (pH = 7.4): 2.737095
• Log P: 2.7375305
• 摩尔折射率: 107.7732 cm^3
• 极化性: 41.467384 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: 2.11
• LOG S: -3.73
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1