N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 511210
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sccc1)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccs1)C
• InChI: InChI=1S/C16H23N3O2S/c1-17(2)15(20)11-19-13-6-5-12(16(19)21)8-18(9-13)10-14-4-3-7-22-14/h3-4,7,12-13H,5-6,8-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: IHXPLSKQDGPZMV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-7-oxo-3-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-[(1S*,5R*)-7-oxo-3-(2-thienylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6863798
• LogD (pH = 7.4): 0.06699998
• Log P: 0.7035865
• 摩尔折射率: 86.7355 cm^3
• 极化性: 33.588104 Å^3
• 极化表面积: 43.86 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: 0.6
• LOG S: -2.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4