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

• ChemBase编号: 534582
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1onc(c1)CC)Cc1ncsc1
• Canonical SMILES: CCc1noc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H22N4O2S/c1-2-13-5-16(23-19-13)9-20-6-12-3-4-15(8-20)21(17(12)22)7-14-10-24-11-18-14/h5,10-12,15H,2-4,6-9H2,1H3/t12-,15+/m0/s1
• InChIKey: SVLDHEDOKCLLOS-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39141002
• LogD (pH = 7.4): 1.0630251
• Log P: 1.2535026
• 摩尔折射率: 91.9821 cm^3
• 极化性: 35.181137 Å^3
• 极化表面积: 62.47 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: 0.35
• LOG S: -3.33
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5