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

• ChemBase编号: 848030
• 分子式: C14H19N3O2S2
• 平均质量: 325.44956
• 单一同位素质量: 325.09186886
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSC)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: CSCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C14H19N3O2S2/c1-20-8-13(18)16-4-10-2-3-12(6-16)17(14(10)19)5-11-7-21-9-15-11/h7,9-10,12H,2-6,8H2,1H3/t10-,12+/m0/s1
• InChIKey: OSAPPYSFNPIIIL-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(methylsulfanyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(methylsulfanyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(methylthio)acetyl]-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): 0.25290242
• LogD (pH = 7.4): 0.25304416
• Log P: 0.25304598
• 摩尔折射率: 83.583 cm^3
• 极化性: 32.447937 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: 0.01
• LOG S: -2.89
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4