(3S,4R)-1-{3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carbonyl}-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 518768
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(sc2=NCCn2c1C)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1sc2=NCCn2c1C
• InChI: InChI=1S/C19H21N3O3S/c1-11-5-3-4-6-13(11)14-9-21(10-15(14)18(24)25)17(23)16-12(2)22-8-7-20-19(22)26-16/h3-6,14-15H,7-10H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: SUZLOCKQNQADFI-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8410864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0203013
• LogD (pH = 7.4): -1.5750208
• Log P: 0.43600178
• 摩尔折射率: 103.0923 cm^3
• 极化性: 38.4696 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.11
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 3