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

• ChemBase编号: 715052
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCSC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: CSCCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O2S/c1-23-10-9-17(21)19-12-15-7-8-16(13-19)20(18(15)22)11-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3/t15-,16+/m0/s1
• InChIKey: VBCQLYYBZYJKPQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[3-(methylsulfanyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[3-(methylsulfanyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[3-(methylthio)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9573497
• LogD (pH = 7.4): 1.95735
• Log P: 1.95735
• 摩尔折射率: 93.4978 cm^3
• 极化性: 36.443623 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5