3-{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 635072
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC2(CN(CCCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCCc1ccccc1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C22H29N3O3S/c26-19(14-25-20(27)15-29-21(25)28)24-13-10-22(17-24)9-5-12-23(16-22)11-4-8-18-6-2-1-3-7-18/h1-3,6-7H,4-5,8-17H2
• InChIKey: GXABPMISWRRENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]ethyl}-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-oxo-2-[7-(3-phenylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]ethyl}-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): -1.2985761
• LogD (pH = 7.4): 0.034054793
• Log P: 2.06979
• 摩尔折射率: 114.8867 cm^3
• 极化性: 44.664276 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.84
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6