(3S,4R)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 484388
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C19H17N3O3S/c1-11-21-16-8-13(2-3-17(16)26-11)18(23)22-9-14(15(10-22)19(24)25)12-4-6-20-7-5-12/h2-8,14-15H,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: GHBWMNQSKIVGBK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1527514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31849247
• LogD (pH = 7.4): -1.3217396
• Log P: 0.6029503
• 摩尔折射率: 96.4778 cm^3
• 极化性: 37.915253 Å^3
• 极化表面积: 83.39 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: 1
• Log P: 0.62
• LOG S: -1.11
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 3