(3S,4R)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 514336
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: n1c(N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)snc1N(C)C
• Canonical SMILES: CN(c1nsc(n1)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)C
• InChI: InChI=1S/C14H17N5O2S/c1-18(2)13-16-14(22-17-13)19-7-10(11(8-19)12(20)21)9-4-3-5-15-6-9/h3-6,10-11H,7-8H2,1-2H3,(H,20,21)/t10-,11+/m0/s1
• InChIKey: WQUGDEVOBOWSDC-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.217842
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6704748
• LogD (pH = 7.4): -0.98111355
• Log P: 0.9753687
• 摩尔折射率: 85.3928 cm^3
• 极化性: 30.96142 Å^3
• 极化表面积: 82.45 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: -0.31
• LOG S: 0.43
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4