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

• ChemBase编号: 442717
• 分子式: C19H19NO5S
• 平均质量: 373.42286
• 单一同位素质量: 373.09839371
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H19NO5S/c1-11-4-2-3-5-12(11)13-8-20(9-14(13)19(22)23)18(21)17-16-15(10-26-17)24-6-7-25-16/h2-5,10,13-14H,6-9H2,1H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: JXABOTGGRTWNNP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methylphenyl)-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-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2654123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.236914
• LogD (pH = 7.4): -0.494002
• Log P: 2.4938998
• 摩尔折射率: 96.0118 cm^3
• 极化性: 36.568447 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: 3.38
• LOG S: -4.81
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3