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

• ChemBase编号: 600867
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COCC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCOCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H21N3O3S/c1-2-21-8-14(19)17-5-11-3-4-13(7-17)18(15(11)20)6-12-9-22-10-16-12/h9-11,13H,2-8H2,1H3/t11-,13+/m0/s1
• InChIKey: IKJJULQIJOYHJH-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.802668
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1779858
• LogD (pH = 7.4): -0.17784405
• Log P: -0.17784224
• 摩尔折射率: 82.3048 cm^3
• 极化性: 31.944078 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.65
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5