(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 760288
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3sccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C18H25N3O2S/c1-13(2)7-8-21-15-6-5-14(17(21)22)11-20(12-15)18(23)19-10-16-4-3-9-24-16/h3-4,7,9,14-15H,5-6,8,10-12H2,1-2H3,(H,19,23)/t14-,15+/m0/s1
• InChIKey: FBXCWJFTGHJBPA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-7-oxo-N-(2-thienylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.095704
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0634644
• LogD (pH = 7.4): 2.0634646
• Log P: 2.0634646
• 摩尔折射率: 95.9981 cm^3
• 极化性: 36.633194 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.94
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4