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

• ChemBase编号: 385902
• 分子式: C15H21N3O2S2
• 平均质量: 339.47614
• 单一同位素质量: 339.10751893
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCSC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CSCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C15H21N3O2S2/c1-21-5-4-14(19)17-6-11-2-3-13(8-17)18(15(11)20)7-12-9-22-10-16-12/h9-11,13H,2-8H2,1H3/t11-,13+/m0/s1
• InChIKey: BVWYLUOUUYDXSK-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(methylsulfanyl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(methylsulfanyl)propanoyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(methylthio)propanoyl]-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): 0.69747084
• LogD (pH = 7.4): 0.6976128
• Log P: 0.6976146
• 摩尔折射率: 88.184 cm^3
• 极化性: 34.275978 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.18
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5