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

• ChemBase编号: 413520
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccncc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)c1ccncc1
• InChI: InChI=1S/C17H18N4O2S/c22-16(12-3-5-18-6-4-12)20-7-13-1-2-15(9-20)21(17(13)23)8-14-10-24-11-19-14/h3-6,10-11,13,15H,1-2,7-9H2/t13-,15+/m0/s1
• InChIKey: JFPRBGSTOHTFCV-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyridine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(pyridine-4-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-isonicotinoyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27298513
• LogD (pH = 7.4): 0.2759356
• Log P: 0.27597335
• 摩尔折射率: 89.6164 cm^3
• 极化性: 34.174065 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -1.19
• LOG S: -1.99
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3