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

• ChemBase编号: 625040
• 分子式: C20H27N5OS
• 平均质量: 385.52628
• 单一同位素质量: 385.19363151
• SMILES: n1c([nH]nc1CC)SCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H27N5OS/c1-2-18-21-20(23-22-18)27-14-19(26)25-12-16-8-9-17(25)13-24(11-16)10-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3,(H,21,22,23)/t16-,17+/m0/s1
• InChIKey: MXPYHWDXKKPQHP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: (1S*,5R*)-3-benzyl-6-{[(3-ethyl-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: 8.000636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3286617
• LogD (pH = 7.4): 2.063573
• Log P: 2.4196317
• 摩尔折射率: 110.7349 cm^3
• 极化性: 42.213943 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.5
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6