(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase编号: 5499
• 分子式: C15H26N2OS
• 平均质量: 282.44474
• 单一同位素质量: 282.17658446
• SMILES: C1(=NC(=O)[C@@](CCC)(C)S1)NC1CCCCCCC1
• Canonical SMILES: CCC[C@]1(C)SC(=NC1=O)NC1CCCCCCC1
• InChI: InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1
• InChIKey: SBTHYUAUBLEDJY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC传统名: (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4-one
• 别名: (5S)-2-(cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one

登记号

• PubChem SID: 160968927; 99444337
• PubChem CID: 24866443

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2745986
• LogD (pH = 7.4): 4.274599
• Log P: 4.274599
• 摩尔折射率: 80.8418 cm^3
• 极化性: 31.92561 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.63
• LOG S: -4.02
• 溶解度: 2.72e-02 g/l

详细说明

DrugBank - DB07866

Drug information: experimental