(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 740606
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(sc1)C(=O)C)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H18N2O3S/c1-11(20)16-5-12(10-23-16)7-19-8-14(15(9-19)17(21)22)13-3-2-4-18-6-13/h2-6,10,14-15H,7-9H2,1H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: LXTWTIBYBRFPDB-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0791888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2746878
• LogD (pH = 7.4): -1.3307554
• Log P: -1.271769
• 摩尔折射率: 87.93 cm^3
• 极化性: 33.809525 Å^3
• 极化表面积: 70.5 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.89
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5