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

• ChemBase编号: 715465
• 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)c3c(nccc3)O)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H18N4O3S/c22-15-14(2-1-5-18-15)17(24)20-6-11-3-4-13(8-20)21(16(11)23)7-12-9-25-10-19-12/h1-2,5,9-11,13H,3-4,6-8H2,(H,18,22)/t11-,13+/m0/s1
• InChIKey: PKAYMNLCDJPQDX-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.016172
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2166903
• LogD (pH = 7.4): 1.2158284
• Log P: 1.2168655
• 摩尔折射率: 91.9108 cm^3
• 极化性: 34.830795 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.72
• LOG S: -1.65
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3