2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}benzoic acid

• ChemBase编号: 759073
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1c(C(=O)O)cccc1)CC2
• Canonical SMILES: OC(=O)c1ccccc1CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H23NO3/c23-19-13-15-5-2-4-8-18(15)21(19)9-11-22(12-10-21)14-16-6-1-3-7-17(16)20(24)25/h1-8,19,23H,9-14H2,(H,24,25)
• InChIKey: PPFJMXSJIPYWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}benzoic acid
• IUPAC传统名: 2-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-ylmethyl}benzoic acid
• 别名: 2-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2384477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23028795
• LogD (pH = 7.4): 0.22714894
• Log P: 0.23149185
• 摩尔折射率: 97.8721 cm^3
• 极化性: 37.50229 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.67
• LOG S: -3.94
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3