1'-[(5-methoxy-1H-indazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 788800
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C22H25N3O2/c1-27-16-6-7-19-17(13-16)20(24-23-19)14-25-10-8-22(9-11-25)18-5-3-2-4-15(18)12-21(22)26/h2-7,13,21,26H,8-12,14H2,1H3,(H,23,24)
• InChIKey: ZIGICHPUGNCYGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-methoxy-1H-indazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[(5-methoxy-1H-indazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(5-methoxy-1H-indazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 12.076657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1691797
• LogD (pH = 7.4): 1.9212986
• Log P: 2.5516257
• 摩尔折射率: 106.572 cm^3
• 极化性: 42.02932 Å^3
• 极化表面积: 61.38 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: 2.51
• LOG S: -2.99
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3