(3S,4R)-4-phenyl-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 542301
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSc1ccncc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C18H18N2O3S/c21-17(12-24-14-6-8-19-9-7-14)20-10-15(16(11-20)18(22)23)13-4-2-1-3-5-13/h1-9,15-16H,10-12H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: HYGGSMZNUBCXAU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-[2-(pyridin-4-ylsulfanyl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-phenyl-1-[(pyridin-4-ylthio)acetyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9272935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03725907
• LogD (pH = 7.4): -1.5742289
• Log P: 0.5498057
• 摩尔折射率: 92.7013 cm^3
• 极化性: 35.958942 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.33
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 5