1-[(1S,5R)-6-[3-(4-hydroxyphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 376941
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)O)ccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C22H24N2O3/c1-15(25)23-12-16-5-8-20(14-23)24(13-16)22(27)19-4-2-3-18(11-19)17-6-9-21(26)10-7-17/h2-4,6-7,9-11,16,20,26H,5,8,12-14H2,1H3/t16-,20+/m0/s1
• InChIKey: BRCMAALCACCOAC-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[3-(4-hydroxyphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[3-(4-hydroxyphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 3'-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}biphenyl-4-ol

理论计算性质

JChem

• Acid pKa: 9.86171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2589793
• LogD (pH = 7.4): 2.25751
• Log P: 2.2589984
• 摩尔折射率: 104.1896 cm^3
• 极化性: 41.03261 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.58
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2