3-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid

• ChemBase编号: 535990
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H21NO4S/c1-25-12-16-5-6-17(24-16)18(21)20-8-7-14(11-20)9-13-3-2-4-15(10-13)19(22)23/h2-6,10,14H,7-9,11-12H2,1H3,(H,22,23)
• InChIKey: DYBSKDTUTLASGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-yl)methyl]benzoic acid
• 别名: 3-[(1-{5-[(methylthio)methyl]-2-furoyl}pyrrolidin-3-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5067402
• LogD (pH = 7.4): -0.15952483
• Log P: 2.9733331
• 摩尔折射率: 98.8125 cm^3
• 极化性: 37.19533 Å^3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6