2-[(1S,5R)-3-[(5-acetylthiophen-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 539788
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(sc1)C(=O)C)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C18H25N3O3S/c1-12(22)16-6-13(11-25-16)7-20-8-14-4-5-15(9-20)21(18(14)24)10-17(23)19(2)3/h6,11,14-15H,4-5,7-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: DMQSYDKXLAIJOY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(5-acetylthiophen-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(5-acetylthiophen-3-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(5-acetyl-3-thienyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.91375
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6881959
• LogD (pH = 7.4): 0.2199556
• Log P: 0.26123405
• 摩尔折射率: 97.1383 cm^3
• 极化性: 37.358963 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.13
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5