3-{2-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 714333
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C21H33N3O3S/c25-18(13-24-19(26)14-28-20(24)27)23-12-9-21(16-23)8-4-10-22(15-21)11-7-17-5-2-1-3-6-17/h17H,1-16H2
• InChIKey: BZZMJLLBHFUUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-{2-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.13906
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3417753
• LogD (pH = 7.4): -0.25863332
• Log P: 2.0929852
• 摩尔折射率: 111.3411 cm^3
• 极化性: 43.635674 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.7
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5