3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase编号: 334723
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cc(C(=O)Nc2snnc2)ccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(c1)C(=O)Nc1cnns1
• InChI: InChI=1S/C17H20N4O2S/c22-15-7-13-4-5-14(8-15)21(13)10-11-2-1-3-12(6-11)17(23)19-16-9-18-20-24-16/h1-3,6,9,13-15,22H,4-5,7-8,10H2,(H,19,23)/t13-,14+,15+
• InChIKey: PDVWNFNIOGOQJI-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC传统名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• 别名: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-1,2,3-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 11.978159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8182069
• LogD (pH = 7.4): 0.9402117
• Log P: 1.6046522
• 摩尔折射率: 94.1978 cm^3
• 极化性: 35.324394 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: 0.3
• LOG S: -3.28
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4