(1S,5R)-6-benzyl-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 673587
• 分子式: C19H21N3O2S2
• 平均质量: 387.51894
• 单一同位素质量: 387.10751893
• SMILES: c1(nc(sc1)SC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CSc1scc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O2S2/c1-25-19-20-16(12-26-19)18(24)21-10-14-7-8-15(11-21)22(17(14)23)9-13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/t14-,15+/m0/s1
• InChIKey: XCPLCSRSIOVPDI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-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): 3.1104913
• LogD (pH = 7.4): 3.1104913
• Log P: 3.1104913
• 摩尔折射率: 104.1557 cm^3
• 极化性: 39.969097 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: 1.42
• LOG S: -3.24
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4