N-(2,6-dimethoxypyridin-3-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 629080
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)Nc1c(nc(cc1)OC)OC)CC2
• Canonical SMILES: COc1nc(OC)ccc1NC(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H25N3O4/c1-27-18-8-7-16(19(23-18)28-2)22-20(26)24-11-9-21(10-12-24)15-6-4-3-5-14(15)13-17(21)25/h3-8,17,25H,9-13H2,1-2H3,(H,22,26)
• InChIKey: APUFJOPVKRESKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethoxypyridin-3-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: N-(2,6-dimethoxypyridin-3-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: N-(2,6-dimethoxypyridin-3-yl)-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 11.297022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.370773
• LogD (pH = 7.4): 2.370731
• Log P: 2.3707836
• 摩尔折射率: 106.8028 cm^3
• 极化性: 40.235928 Å^3
• 极化表面积: 83.92 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.41
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 3