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

• ChemBase编号: 791513
• 分子式: C20H18N2O3S
• 平均质量: 366.43352
• 单一同位素质量: 366.10381345
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H18N2O3S/c1-12-21-17-9-14(7-8-18(17)26-12)19(23)22-10-15(16(11-22)20(24)25)13-5-3-2-4-6-13/h2-9,15-16H,10-11H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: VBOHYVPUAMEVQA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.5038652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7770547
• LogD (pH = 7.4): 0.008584894
• Log P: 2.8177552
• 摩尔折射率: 98.6347 cm^3
• 极化性: 38.799877 Å^3
• 极化表面积: 70.5 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: 2.11
• LOG S: -3.67
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3