(1R,5R)-3-benzoyl-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 542308
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3nc(no3)CSC)C[C@H](C1)CC2
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c1-26-13-17-20-18(25-21-17)12-22-9-14-7-8-16(22)11-23(10-14)19(24)15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3/t14-,16-/m1/s1
• InChIKey: MBJVJRORPXTEQV-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7547055
• LogD (pH = 7.4): 2.375421
• Log P: 2.3933845
• 摩尔折射率: 104.4616 cm^3
• 极化性: 39.419262 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.65
• LOG S: -3.33
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5