(1S,5R)-3-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 711570
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)c2ccc(C#CC(O)(C)C)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H24N2O3/c1-20(2,25)11-10-14-4-6-15(7-5-14)19(24)22-12-16-8-9-17(13-22)21(3)18(16)23/h4-7,16-17,25H,8-9,12-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: HXKLIRNQJIGTPO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.709623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4325536
• LogD (pH = 7.4): 1.4325536
• Log P: 1.4325539
• 摩尔折射率: 93.9793 cm^3
• 极化性: 36.3709 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.95
• LOG S: -2.49
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3