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

• ChemBase编号: 443080
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC(C)(C)C)CN1C(=O)CSC1=O
• InChI: InChI=1S/C18H29N3O3S/c1-17(2,3)11-19-7-4-5-18(12-19)6-8-20(13-18)14(22)9-21-15(23)10-25-16(21)24/h4-13H2,1-3H3
• InChIKey: HUEOWCDZPUCYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[7-(2,2-dimethylpropyl)-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): -2.1736991
• LogD (pH = 7.4): -0.967607
• Log P: 1.234391
• 摩尔折射率: 99.0604 cm^3
• 极化性: 38.847393 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -1.81
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4