(3S,4R)-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 512000
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2n3c(=NCC3)sc2)C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)Cc1csc2=NCCn12
• InChI: InChI=1S/C19H21N3O3S/c1-12-4-2-3-5-14(12)15-9-21(10-16(15)18(24)25)17(23)8-13-11-26-19-20-6-7-22(13)19/h2-5,11,15-16H,6-10H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: JXZZKVZJSUNCGV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9022105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25375503
• LogD (pH = 7.4): -1.4349914
• Log P: -0.19993323
• 摩尔折射率: 101.9158 cm^3
• 极化性: 38.459137 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.44
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 4