1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 683479
• 分子式: C11H12ClN3O5S2
• 平均质量: 365.81308
• 单一同位素质量: 364.99069018
• SMILES: c1(S(=O)(=O)N2CCC(C(=O)O)(CC2)O)n2c(nc1Cl)scc2
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)S(=O)(=O)c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C11H12ClN3O5S2/c12-7-8(15-5-6-21-10(15)13-7)22(19,20)14-3-1-11(18,2-4-14)9(16)17/h5-6,18H,1-4H2,(H,16,17)
• InChIKey: RGRMSLQPMJUPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-{6-chloroimidazo[2,1-b][1,3]thiazol-5-ylsulfonyl}-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3207607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3788917
• LogD (pH = 7.4): -3.6373053
• Log P: -0.21566345
• 摩尔折射率: 90.4318 cm^3
• 极化性: 31.108307 Å^3
• 极化表面积: 112.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.59
• 极化表面积: 112.21 Å^2
• 可自由旋转的化学键: 2