2-[(1S,5R)-3-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 508873
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1scc(C#CCO)c1)CC(=O)N(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H25N3O3S/c1-20(2)18(24)12-22-16-6-5-15(19(22)25)9-21(10-16)11-17-8-14(13-26-17)4-3-7-23/h8,13,15-16,23H,5-7,9-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CNWHTFSPYOAZDW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-((1S*,5R*)-3-{[4-(3-hydroxyprop-1-yn-1-yl)-2-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: 14.091493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7194868
• LogD (pH = 7.4): -0.030378535
• Log P: 0.41008076
• 摩尔折射率: 99.1833 cm^3
• 极化性: 38.640114 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.37
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6