3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase编号: 836981
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c1(sc(nn1)C)NC(=O)c1cc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)ccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(c1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C18H22N4O2S/c1-11-20-21-18(25-11)19-17(24)13-4-2-3-12(7-13)10-22-14-5-6-15(22)9-16(23)8-14/h2-4,7,14-16,23H,5-6,8-10H2,1H3,(H,19,21,24)/t14-,15+,16+
• InChIKey: GJCOJDSJUMXJSI-ZSHCYNCHSA-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-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• 别名: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.677072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9902131
• LogD (pH = 7.4): 0.76782787
• Log P: 1.4322793
• 摩尔折射率: 99.9851 cm^3
• 极化性: 37.06696 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: 0.65
• LOG S: -2.37
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4