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

• ChemBase编号: 629266
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1c(nn(c1C)C(C)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)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C21H29N5O2/c1-13(2)26-14(3)22-21(24-26)23-20(28)16-6-4-5-15(9-16)12-25-17-7-8-18(25)11-19(27)10-17/h4-6,9,13,17-19,27H,7-8,10-12H2,1-3H3,(H,23,24,28)/t17-,18+,19+
• InChIKey: RNTCSXOCRATUNR-BWTSREIZSA-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-(propan-2-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC传统名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)benzamide
• 别名: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.96463
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25583804
• LogD (pH = 7.4): 1.502345
• Log P: 2.1664927
• 摩尔折射率: 122.3715 cm^3
• 极化性: 41.496567 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 0.82
• LOG S: -2.7
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5