1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 761228
• 分子式: C22H25ClN2O2
• 平均质量: 384.8991
• 单一同位素质量: 384.16045573
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H25ClN2O2/c23-20-10-17(7-9-21(20)26)11-22(27)25-14-18-6-8-19(15-25)24(13-18)12-16-4-2-1-3-5-16/h1-5,7,9-10,18-19,26H,6,8,11-15H2/t18-,19-/m1/s1
• InChIKey: LGKBHCCHAHURKK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-chloro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(3-chloro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2-chlorophenol

理论计算性质

JChem

• Acid pKa: 7.850055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7898053
• LogD (pH = 7.4): 2.430884
• Log P: 2.7380226
• 摩尔折射率: 108.251 cm^3
• 极化性: 42.096115 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.36
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4