1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 459807
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: n1c([nH]nc1C)SCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1n[nH]c(n1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H25N5OS/c1-14-20-19(22-21-14)26-13-18(25)24-11-16-7-8-17(12-24)23(10-16)9-15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H,20,21,22)/t16-,17-/m1/s1
• InChIKey: ZURMAYLTUJCDPK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (1R*,5R*)-6-benzyl-3-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.536152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12907909
• LogD (pH = 7.4): 1.6108351
• Log P: 1.9295162
• 摩尔折射率: 106.108 cm^3
• 极化性: 40.37357 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.95
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5