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

• ChemBase编号: 639189
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC2(CN(Cc3ccc(cc3)C(C)C)CCC2)CC1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)CN1C(=O)CSC1=O)C
• InChI: InChI=1S/C23H31N3O3S/c1-17(2)19-6-4-18(5-7-19)12-24-10-3-8-23(15-24)9-11-25(16-23)20(27)13-26-21(28)14-30-22(26)29/h4-7,17H,3,8-16H2,1-2H3
• InChIKey: FSAWYRRHHMCBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-2-yl)ethyl]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-(2-{7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[7-(4-isopropylbenzyl)-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): -0.57285225
• LogD (pH = 7.4): 1.0592995
• Log P: 2.5815692
• 摩尔折射率: 119.7215 cm^3
• 极化性: 46.497982 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: 2.96
• LOG S: -4.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4