3-amino-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 711780
• 分子式: C11H13ClN4O2S
• 平均质量: 300.76452
• 单一同位素质量: 300.04477436
• SMILES: n1c2n(c(c1Cl)CN1CC(C(=O)O)(CC1)N)ccs2
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C11H13ClN4O2S/c12-8-7(16-3-4-19-10(16)14-8)5-15-2-1-11(13,6-15)9(17)18/h3-4H,1-2,5-6,13H2,(H,17,18)
• InChIKey: GMHJERBCVJJIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6791695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0144312
• LogD (pH = 7.4): -1.9401398
• Log P: -1.9355317
• 摩尔折射率: 84.4395 cm^3
• 极化性: 27.95078 Å^3
• 极化表面积: 83.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -4.88
• 极化表面积: 83.86 Å^2
• 可自由旋转的化学键: 3