4-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 643829
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(c(nns1)C)CN1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OC(=O)c1ccc(cc1)CC1CCN(C1)Cc1snnc1C
• InChI: InChI=1S/C16H19N3O2S/c1-11-15(22-18-17-11)10-19-7-6-13(9-19)8-12-2-4-14(5-3-12)16(20)21/h2-5,13H,6-10H2,1H3,(H,20,21)
• InChIKey: NJLPUUZUUHHQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC传统名: 4-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• 别名: 4-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0615497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04444337
• LogD (pH = 7.4): 0.024916891
• Log P: 0.052307628
• 摩尔折射率: 87.2391 cm^3
• 极化性: 32.726307 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.02
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5