(5S)-3-methyl-3-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase编号: 187207
• 分子式: C22H26N2O5S
• 平均质量: 430.51724
• 单一同位素质量: 430.15624294
• SMILES: [C@]12(C(=O)OC(c3nc(sc3)Nc3ccc(cc3)C)(C1)C)C(=O)OC(C2)COCCC
• Canonical SMILES: CCCOCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)c1csc(n1)Nc1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O5S/c1-4-9-27-11-16-10-22(18(25)28-16)13-21(3,29-19(22)26)17-12-30-20(24-17)23-15-7-5-14(2)6-8-15/h5-8,12,16H,4,9-11,13H2,1-3H3,(H,23,24)/t16?,21?,22-/m0/s1
• InChIKey: OJZZYARVTZJEFS-PZPSAWLHSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-methyl-3-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC传统名: (5S)-3-methyl-3-{2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

登记号

• PubChem SID: 164243117
• PubChem CID: 16396764

理论计算性质

• Acid pKa: 13.607183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.751479
• LogD (pH = 7.4): 4.7517805
• Log P: 4.751785
• 摩尔折射率: 110.8827 cm^3
• 极化性: 43.52181 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds