2-hydroxy-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 400430
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)Nc1cc3c(C(=O)OC3)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C22H22N2O4/c25-19-12-14-3-1-2-4-18(14)22(19)7-9-24(10-8-22)21(27)23-16-5-6-17-15(11-16)13-28-20(17)26/h1-6,11,19,25H,7-10,12-13H2,(H,23,27)
• InChIKey: BTQSTOJBMJQRKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: 2-hydroxy-N-(1-oxo-3H-2-benzofuran-5-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: 2-hydroxy-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 12.577243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2695878
• LogD (pH = 7.4): 2.2695851
• Log P: 2.2695878
• 摩尔折射率: 105.9862 cm^3
• 极化性: 39.764725 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.11
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1