(1S,6R)-9-(4-phenyl-1,3-thiazole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 748574
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(nc(cs1)c1ccccc1)C(=O)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c21-15-8-12-6-7-13(9-18-15)20(12)17(22)16-19-14(10-23-16)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,18,21)/t12-,13+/m1/s1
• InChIKey: GDKFKUIFPFQSHT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(4-phenyl-1,3-thiazole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(4-phenyl-1,3-thiazole-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(4-phenyl-1,3-thiazol-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 13.857353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8261877
• LogD (pH = 7.4): 1.8261876
• Log P: 1.8261877
• 摩尔折射率: 86.7949 cm^3
• 极化性: 34.551044 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.74
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2