2-(5-acetylthiophen-3-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 632410
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H23NO3S/c1-14(23)18-10-15(13-26-18)11-20(25)22-8-6-21(7-9-22)17-5-3-2-4-16(17)12-19(21)24/h2-5,10,13,19,24H,6-9,11-12H2,1H3
• InChIKey: KUELIAVBFYXXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}ethanone
• 别名: 1-{4-[2-(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-2-oxoethyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.349062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1120532
• LogD (pH = 7.4): 2.1120532
• Log P: 2.1120532
• 摩尔折射率: 102.2891 cm^3
• 极化性: 39.194138 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.92
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3