1'-[(3,4-dimethoxypyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 834438
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C12(c3c(CC1O)cccc3)CCN(Cc1c(c(ccn1)OC)OC)CC2
• Canonical SMILES: COc1c(nccc1OC)CN1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H26N2O3/c1-25-18-7-10-22-17(20(18)26-2)14-23-11-8-21(9-12-23)16-6-4-3-5-15(16)13-19(21)24/h3-7,10,19,24H,8-9,11-14H2,1-2H3
• InChIKey: CPRUWHQAXJJNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3,4-dimethoxypyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-[(3,4-dimethoxypyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(3,4-dimethoxy-2-pyridinyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.476716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30307424
• LogD (pH = 7.4): 1.6926771
• Log P: 1.8532202
• 摩尔折射率: 100.8632 cm^3
• 极化性: 39.317554 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.51
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 4