3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide

• ChemBase编号: 816613
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: c1(ncns1)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cccc(c1)C(=O)Nc1ncns1
• InChI: InChI=1S/C14H16N4O2S/c19-12-4-5-18(8-12)7-10-2-1-3-11(6-10)13(20)17-14-15-9-16-21-14/h1-3,6,9,12,19H,4-5,7-8H2,(H,15,16,17,20)/t12-/m0/s1
• InChIKey: SCYYTKQCZLQRBD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-(1,2,4-thiadiazol-5-yl)benzamide
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-1,2,4-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.446886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0166751
• LogD (pH = 7.4): 0.7242055
• Log P: 1.308676
• 摩尔折射率: 83.4881 cm^3
• 极化性: 30.538897 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -0.13
• LOG S: -2.62
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4