5-(propan-2-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 5818
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: C(=O)(O)c1c(C(C)C)sc(n1)[C@H]1NCc2c(C1)cccc2
• Canonical SMILES: CC(c1sc(nc1C(=O)O)[C@H]1NCc2c(C1)cccc2)C
• InChI: InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1
• InChIKey: HCUGCUQZFBURHR-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 5-isopropyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid
• 别名: 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE

登记号

• PubChem SID: 160969245; 99444663
• PubChem CID: 46937131

理论计算性质

JChem

• Acid pKa: 2.5166035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1888679
• LogD (pH = 7.4): 0.83255666
• Log P: 1.1935905
• 摩尔折射率: 82.445 cm^3
• 极化性: 31.73836 Å^3
• 极化表面积: 62.22 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: 1.09
• LOG S: -4.49
• 溶解度: 9.74e-03 g/l

详细说明

DrugBank - DB08192

Drug information: experimental