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

• ChemBase编号: 364769
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C12(c3c(CC1O)cccc3)CCN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)Cc1csc(n1)C
• InChI: InChI=1S/C19H22N2O2S/c1-13-20-15(12-24-13)11-18(23)21-8-6-19(7-9-21)16-5-3-2-4-14(16)10-17(19)22/h2-5,12,17,22H,6-11H2,1H3
• InChIKey: ARZACEYNRFKURH-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-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 1'-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 1.8078749
• LogD (pH = 7.4): 1.8092151
• Log P: 1.8092322
• 摩尔折射率: 94.2735 cm^3
• 极化性: 36.326015 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.22
• LOG S: -3.59
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2