3-amino-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 763176
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(n2c(nc1c1ccc(cc1)C)scc2)CN1CC(C(=O)O)(CC1)N
• Canonical SMILES: Cc1ccc(cc1)c1nc2n(c1CN1CCC(C1)(N)C(=O)O)ccs2
• InChI: InChI=1S/C18H20N4O2S/c1-12-2-4-13(5-3-12)15-14(22-8-9-25-17(22)20-15)10-21-7-6-18(19,11-21)16(23)24/h2-5,8-9H,6-7,10-11,19H2,1H3,(H,23,24)
• InChIKey: LMOKZRKWYFTKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 3-amino-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 3-amino-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.547734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4101214
• LogD (pH = 7.4): -0.29862922
• Log P: -0.29660383
• 摩尔折射率: 108.3788 cm^3
• 极化性: 38.563004 Å^3
• 极化表面积: 83.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.31
• LOG S: -6.7
• 极化表面积: 83.86 Å^2
• 可自由旋转的化学键: 4