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

• ChemBase编号: 344868
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(sc3)CC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H21N3O2S2/c1-2-16-5-13(9-25-16)17(22)20-6-12-3-4-15(8-20)21(18(12)23)7-14-10-24-11-19-14/h5,9-12,15H,2-4,6-8H2,1H3/t12-,15+/m0/s1
• InChIKey: CXZZBWGZILMSTC-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-ethylthiophene-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-ethylthiophene-3-carbonyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-ethyl-3-thienyl)carbonyl]-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3643734
• LogD (pH = 7.4): 2.3645153
• Log P: 2.3645172
• 摩尔折射率: 98.4594 cm^3
• 极化性: 37.353237 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4