2-(dimethyl-1,3-thiazol-5-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 442662
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: c1(CC(=O)N2CCC3(C=Cc4c3cccc4)CC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)Cc1sc(nc1C)C
• InChI: InChI=1S/C20H22N2OS/c1-14-18(24-15(2)21-14)13-19(23)22-11-9-20(10-12-22)8-7-16-5-3-4-6-17(16)20/h3-8H,9-13H2,1-2H3
• InChIKey: IALWXSKEGWBMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6369007
• LogD (pH = 7.4): 2.6387572
• Log P: 2.6387808
• 摩尔折射率: 98.6222 cm^3
• 极化性: 37.36404 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.84
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2