(2S)-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 647258
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(=O)c2ccc(NCc3c(ccs3)C)cc2)[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)c1ccc(cc1)NCc1sccc1C
• InChI: InChI=1S/C18H20N2O3S/c1-12-8-10-24-16(12)11-19-14-6-4-13(5-7-14)17(21)20-9-2-3-15(20)18(22)23/h4-8,10,15,19H,2-3,9,11H2,1H3,(H,22,23)/t15-/m0/s1
• InChIKey: BIFHNJDTRNMYKS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidine-2-carboxylic acid
• 别名: (2S)-1-(4-{[(3-methyl-2-thienyl)methyl]amino}benzoyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7489543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1220857
• LogD (pH = 7.4): -0.3419071
• Log P: 2.7226331
• 摩尔折射率: 95.0382 cm^3
• 极化性: 35.16944 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.07
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5