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

• ChemBase编号: 700068
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1c(OCC(=O)O)cccc1)CC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C22H25NO4/c24-20-13-16-5-1-3-7-18(16)22(20)9-11-23(12-10-22)14-17-6-2-4-8-19(17)27-15-21(25)26/h1-8,20,24H,9-15H2,(H,25,26)
• InChIKey: TWZKRICWUWTNKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.76
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.12

JChem

• 摩尔折射率: 103.1637 cm^3
• 极化性: 40.049694 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6064742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.108329095
• LogD (pH = 7.4): -0.12488788
• Log P: -0.10580588