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

• ChemBase编号: 507033
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)Cc2c(O)cccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)Cc1ccccc1O
• InChI: InChI=1S/C22H26N2O2/c25-21-9-5-4-8-19(21)12-22(26)24-15-18-10-11-20(16-24)23(14-18)13-17-6-2-1-3-7-17/h1-9,18,20,25H,10-16H2/t18-,20-/m1/s1
• InChIKey: FJTGDORDVVGUDN-UYAOXDASSA-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-(2-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-hydroxyphenyl)ethanone
• 别名: 2-{2-[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.363512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15358786
• LogD (pH = 7.4): 1.8847775
• Log P: 2.7740269
• 摩尔折射率: 103.4462 cm^3
• 极化性: 40.226025 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: 2.88
• LOG S: -3.63
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4