(1S,5R)-3-cyclobutanecarbonyl-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 535556
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)c(nns1)C
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-10-14(23-18-17-10)16(22)20-8-11-5-6-13(20)9-19(7-11)15(21)12-3-2-4-12/h11-13H,2-9H2,1H3/t11-,13+/m0/s1
• InChIKey: RARLIDWAHTXYCU-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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): 0.9922489
• LogD (pH = 7.4): 0.9922504
• Log P: 0.9922504
• 摩尔折射率: 87.7463 cm^3
• 极化性: 33.082935 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.07
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2