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

• ChemBase编号: 564939
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)ncoc1C
• Canonical SMILES: Cc1ocnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C16H20N4O2S/c1-11-15(17-9-22-11)16(21)20-5-12-2-3-14(20)7-19(4-12)6-13-8-23-10-18-13/h8-10,12,14H,2-7H2,1H3/t12-,14+/m0/s1
• InChIKey: YMULMSCEDXZISG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methyl-1,3-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-1,3-oxazole-4-carbonyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-1,3-oxazol-4-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.32139358
• LogD (pH = 7.4): 0.6335272
• Log P: 0.6804848
• 摩尔折射率: 87.5872 cm^3
• 极化性: 33.153843 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: -0.79
• LOG S: -2.26
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3