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

• ChemBase编号: 450451
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: C(=O)(N1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)c1c(onc1)C
• Canonical SMILES: Cc1oncc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C16H20N4O2S/c1-11-15(4-18-22-11)16(21)20-6-12-2-3-14(20)8-19(5-12)7-13-9-23-10-17-13/h4,9-10,12,14H,2-3,5-8H2,1H3/t12-,14+/m0/s1
• InChIKey: NKVXICXUIRCFHA-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methyl-1,2-oxazole-4-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-1,2-oxazole-4-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-4-isoxazolyl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23953837
• LogD (pH = 7.4): 0.6752414
• Log P: 0.7172885
• 摩尔折射率: 88.6918 cm^3
• 极化性: 33.153255 Å^3
• 极化表面积: 62.47 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: -0.83
• LOG S: -2.23
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3