1'-(2,4-dimethoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 851454
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: c1(C(=O)N2CCC3(c4c(CC3O)cccc4)CC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C22H25NO4/c1-26-16-7-8-17(19(14-16)27-2)21(25)23-11-9-22(10-12-23)18-6-4-3-5-15(18)13-20(22)24/h3-8,14,20,24H,9-13H2,1-2H3
• InChIKey: LEGOJCLQRDTWPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3460164
• LogD (pH = 7.4): 2.3460164
• Log P: 2.3460164
• 摩尔折射率: 103.8714 cm^3
• 极化性: 39.764183 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 3.01
• LOG S: -4.45
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3