(1S,5R)-3-[(5-acetylthiophen-3-yl)methyl]-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 651701
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(sc1)C(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-15(24)20-9-17(14-26-20)10-22-12-18-7-8-19(13-22)23(21(18)25)11-16-5-3-2-4-6-16/h2-6,9,14,18-19H,7-8,10-13H2,1H3/t18-,19+/m0/s1
• InChIKey: ZTFWNPCTZJRYPX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-acetylthiophen-3-yl)methyl]-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-acetylthiophen-3-yl)methyl]-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-acetyl-3-thienyl)methyl]-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6886644
• LogD (pH = 7.4): 2.796115
• Log P: 2.8673143
• 摩尔折射率: 104.0507 cm^3
• 极化性: 40.169853 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5