(1S,5R)-3-(pyrazine-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 563836
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nccnc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)c1nccnc1
• InChI: InChI=1S/C16H17N5O2S/c22-15-11-1-2-13(21(15)7-12-9-24-10-19-12)8-20(6-11)16(23)14-5-17-3-4-18-14/h3-5,9-11,13H,1-2,6-8H2/t11-,13+/m0/s1
• InChIKey: KTBLVNFTDOKVKC-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrazine-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(pyrazine-2-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.55599254
• LogD (pH = 7.4): -0.55585057
• Log P: -0.5558488
• 摩尔折射率: 87.0875 cm^3
• 极化性: 33.329906 Å^3
• 极化表面积: 79.29 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: -1.49
• LOG S: -1.74
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3