(1R,5R)-3-benzoyl-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 394956
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(nns3)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1snnc1C
• InChI: InChI=1S/C18H22N4OS/c1-13-17(24-20-19-13)12-21-9-14-7-8-16(21)11-22(10-14)18(23)15-5-3-2-4-6-15/h2-6,14,16H,7-12H2,1H3/t14-,16-/m1/s1
• InChIKey: SJEUUYCYDUDVJD-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-[(4-methyl-1,2,3-thiadiazol-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): 0.7454869
• LogD (pH = 7.4): 2.1167564
• Log P: 2.2654643
• 摩尔折射率: 96.0875 cm^3
• 极化性: 36.25048 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.12
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3