(1R,5S)-6-methyl-3-[2-(thiophen-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 590355
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: C1(=O)N([C@@H]2CN(C(=O)Cc3sccc3)C[C@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)Cc1cccs1
• InChI: InChI=1S/C14H18N2O2S/c1-15-11-5-4-10(14(15)18)8-16(9-11)13(17)7-12-3-2-6-19-12/h2-3,6,10-11H,4-5,7-9H2,1H3/t10-,11+/m1/s1
• InChIKey: IPQULDFHZKUSMO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-3-[2-(thiophen-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-6-methyl-3-[2-(thiophen-2-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-6-methyl-3-(2-thienylacetyl)-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): 0.92195463
• LogD (pH = 7.4): 0.92195475
• Log P: 0.92195475
• 摩尔折射率: 73.4158 cm^3
• 极化性: 28.390965 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.94
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2