3-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 723564
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1coc3c1C(=O)CCC3)cccc2
• InChI: InChI=1S/C22H23NO4/c24-17-6-3-7-18-20(17)15(13-27-18)21(26)23-10-8-22(9-11-23)16-5-2-1-4-14(16)12-19(22)25/h1-2,4-5,13,19,25H,3,6-12H2
• InChIKey: GUBBEVWPTXGNDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)carbonyl]-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.3773365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.873577
• LogD (pH = 7.4): 1.873577
• Log P: 1.873577
• 摩尔折射率: 101.7586 cm^3
• 极化性: 38.306126 Å^3
• 极化表面积: 70.75 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: 1
• Log P: 1.98
• LOG S: -3.56
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 1