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

• ChemBase编号: 348874
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c12nc(CC(=O)N3C[C@H]([C@@H](C3)c3ncccc3)C(=O)O)cn1ccs2
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C17H16N4O3S/c22-15(7-11-8-20-5-6-25-17(20)19-11)21-9-12(13(10-21)16(23)24)14-3-1-2-4-18-14/h1-6,8,12-13H,7,9-10H2,(H,23,24)/t12-,13-/m1/s1
• InChIKey: SRLKIYAXACWYCQ-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5596588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61605555
• LogD (pH = 7.4): -2.2780464
• Log P: -0.2809754
• 摩尔折射率: 101.6253 cm^3
• 极化性: 34.639305 Å^3
• 极化表面积: 87.8 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: 1
• Log P: 1.5
• LOG S: -1.78
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4