1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 773420
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC2(CC1)C(O)Cc1c2cccc1
• InChI: InChI=1S/C21H23NO3/c23-17-6-3-4-15(12-17)13-20(25)22-10-8-21(9-11-22)18-7-2-1-5-16(18)14-19(21)24/h1-7,12,19,23-24H,8-11,13-14H2
• InChIKey: YKZFLZPXZWLPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(3-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(3-hydroxyphenyl)ethanone
• 别名: 1'-[(3-hydroxyphenyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 9.438057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3379092
• LogD (pH = 7.4): 2.3340218
• Log P: 2.337959
• 摩尔折射率: 96.9773 cm^3
• 极化性: 37.38595 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2