2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-ylmethyl}benzoic acid

• ChemBase编号: 510490
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1c(C(=O)O)cccc1)CCC2
• Canonical SMILES: OC(=O)c1ccccc1CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H22N2O3/c1-22-18-10-5-4-9-17(18)21(20(22)26)11-6-12-23(14-21)13-15-7-2-3-8-16(15)19(24)25/h2-5,7-10H,6,11-14H2,1H3,(H,24,25)
• InChIKey: KTLLTMPHFYDDET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-ylmethyl}benzoic acid
• IUPAC传统名: 2-{1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-ylmethyl}benzoic acid
• 别名: 2-[(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7276824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09048866
• LogD (pH = 7.4): 0.028674282
• Log P: 0.0925433
• 摩尔折射率: 100.016 cm^3
• 极化性: 38.234207 Å^3
• 极化表面积: 60.85 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: 3.23
• LOG S: -4.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3