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

• ChemBase编号: 792769
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1c2c(C3(C1)CCN(Cc1c(OCC(=O)O)cccc1)CC3)cccc2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C21H24N2O3/c24-20(25)14-26-19-8-4-1-5-16(19)13-23-11-9-21(10-12-23)15-22-18-7-3-2-6-17(18)21/h1-8,22H,9-15H2,(H,24,25)
• InChIKey: DOJJYROLNXEUNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.387148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22603391
• LogD (pH = 7.4): -0.22239359
• Log P: -0.21712533
• 摩尔折射率: 102.1164 cm^3
• 极化性: 38.807804 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -5.67
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5