3-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 690749
• 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)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H19NO5S/c21-18(17-16-15(11-26-17)24-6-7-25-16)20-5-4-13(10-20)8-12-2-1-3-14(9-12)19(22)23/h1-3,9,11,13H,4-8,10H2,(H,22,23)
• InChIKey: CIKHBBQMMGCMPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 3-{[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)pyrrolidin-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2373849
• LogD (pH = 7.4): -0.42888007
• Log P: 2.703978
• 摩尔折射率: 96.7419 cm^3
• 极化性: 36.613644 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.98
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4