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

• ChemBase编号: 353072
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c1(N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)sc(nn1)CCC
• Canonical SMILES: CCCc1nnc(s1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C15H18N4O2S/c1-2-3-13-17-18-15(22-13)19-8-11(12(9-19)14(20)21)10-4-6-16-7-5-10/h4-7,11-12H,2-3,8-9H2,1H3,(H,20,21)/t11-,12+/m0/s1
• InChIKey: GPYVLNKWPUICLX-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9825032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47867164
• LogD (pH = 7.4): -1.1352975
• Log P: 0.77440494
• 摩尔折射率: 84.9963 cm^3
• 极化性: 31.570723 Å^3
• 极化表面积: 79.21 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: 0.97
• LOG S: -0.66
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5