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

• ChemBase编号: 515736
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ncccc3O)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H18N4O3S/c22-14-2-1-5-18-15(14)17(24)20-6-11-3-4-13(8-20)21(16(11)23)7-12-9-25-10-19-12/h1-2,5,9-11,13,22H,3-4,6-8H2/t11-,13+/m0/s1
• InChIKey: OPQUTDXPDMYIQS-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.2253 cm^3
• 极化性: 34.832832 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.5214276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.004042
• LogD (pH = 7.4): 0.77093905
• Log P: 1.0082583

Provided by Chembridge

• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.0