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

• ChemBase编号: 789242
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)CCc1c(ncs1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCc1scnc1C
• InChI: InChI=1S/C20H24N2O2S/c1-14-17(25-13-21-14)6-7-19(24)22-10-8-20(9-11-22)16-5-3-2-4-15(16)12-18(20)23/h2-5,13,18,23H,6-12H2,1H3
• InChIKey: QATBEPHPHNKMAV-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}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1'-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.008362
• LogD (pH = 7.4): 2.008691
• Log P: 2.0086954
• 摩尔折射率: 99.3354 cm^3
• 极化性: 38.163544 Å^3
• 极化表面积: 53.43 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: 2.53
• LOG S: -3.96
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3