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

• ChemBase编号: 551704
• 分子式: C15H19N5OS2
• 平均质量: 349.47426
• 单一同位素质量: 349.10310225
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)c(nns1)C
• Canonical SMILES: Cc1nnsc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C15H19N5OS2/c1-10-14(23-18-17-10)15(21)20-5-11-2-3-13(20)7-19(4-11)6-12-8-22-9-16-12/h8-9,11,13H,2-7H2,1H3/t11-,13+/m0/s1
• InChIKey: MOBOSXVWQZCQMX-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43039277
• LogD (pH = 7.4): 0.99087375
• Log P: 1.005729
• 摩尔折射率: 90.7737 cm^3
• 极化性: 34.135567 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.96
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3