2-(2-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}phenoxy)acetic acid

• ChemBase编号: 378093
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(Cc1c(OCC(=O)O)cccc1)CC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C21H22N2O4/c24-19(25)14-27-18-8-4-1-5-15(18)13-23-11-9-21(10-12-23)16-6-2-3-7-17(16)22-20(21)26/h1-8H,9-14H2,(H,22,26)(H,24,25)
• InChIKey: NTSNBJPEEPUYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-ylmethyl}phenoxy)acetic acid
• IUPAC传统名: 2-{2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-ylmethyl}phenoxyacetic acid
• 别名: {2-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)methyl]phenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.606523
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2738415
• LogD (pH = 7.4): -0.29662517
• Log P: -0.27150193
• 摩尔折射率: 102.3457 cm^3
• 极化性: 38.948204 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.62
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5