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

• ChemBase编号: 556769
• 分子式: C15H21N3O4S2
• 平均质量: 371.47494
• 单一同位素质量: 371.09734817
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CS(=O)(=O)CC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCS(=O)(=O)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H21N3O4S2/c1-2-24(21,22)9-14(19)17-5-11-3-4-13(7-17)18(15(11)20)6-12-8-23-10-16-12/h8,10-11,13H,2-7,9H2,1H3/t11-,13+/m0/s1
• InChIKey: GCCDHIQZPSRROI-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.52616
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99515826
• LogD (pH = 7.4): -1.0258874
• Log P: -0.99460655
• 摩尔折射率: 89.4933 cm^3
• 极化性: 35.49444 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.04
• LOG S: -3.38
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5