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

• ChemBase编号: 688982
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCOCC)Cc1ncsc1
• Canonical SMILES: CCOCCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H23N3O2S/c1-2-20-6-5-17-7-12-3-4-14(9-17)18(15(12)19)8-13-10-21-11-16-13/h10-12,14H,2-9H2,1H3/t12-,14+/m0/s1
• InChIKey: BLWYGWCNYCQICQ-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.96
• 极化表面积: 45.67 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7890275
• LogD (pH = 7.4): -0.020369148
• Log P: 0.7224094
• 摩尔折射率: 82.6237 cm^3
• 极化性: 32.199314 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6