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

• ChemBase编号: 735454
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3oc(cc3)CO)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H19N3O4S/c21-8-14-3-4-15(24-14)17(23)19-5-11-1-2-13(7-19)20(16(11)22)6-12-9-25-10-18-12/h3-4,9-11,13,21H,1-2,5-8H2/t11-,13+/m0/s1
• InChIKey: GHVAVLZKBFFCSE-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29359978
• LogD (pH = 7.4): -0.29345828
• Log P: -0.29345623
• 摩尔折射率: 90.8576 cm^3
• 极化性: 34.49006 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.17
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4