(3S,4R)-4-phenyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 787491
• 分子式: C18H17NO5S
• 平均质量: 359.39628
• 单一同位素质量: 359.08274365
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H17NO5S/c20-17(16-15-14(10-25-16)23-6-7-24-15)19-8-12(13(9-19)18(21)22)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,21,22)/t12-,13+/m0/s1
• InChIKey: ITKZBZWDBHAHMO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-phenyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-phenyl-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.177503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64047873
• LogD (pH = 7.4): -1.0681587
• Log P: 1.9804784
• 摩尔折射率: 90.9706 cm^3
• 极化性: 34.81415 Å^3
• 极化表面积: 76.07 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: 2.92
• LOG S: -4.31
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3