1-{5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 686639
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(s1)C(=O)C)C1CCC1
• InChI: InChI=1S/C19H24N2O3S/c1-12(22)16-7-8-17(25-16)19(24)21-10-13-5-6-15(21)11-20(9-13)18(23)14-3-2-4-14/h7-8,13-15H,2-6,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: FVXXXVNQUXAQQS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.685542
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7426702
• LogD (pH = 7.4): 1.7426715
• Log P: 1.7426715
• 摩尔折射率: 96.1495 cm^3
• 极化性: 36.755775 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.42
• LOG S: -3.04
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3