5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylphenol

• ChemBase编号: 753892
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)O)C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16-7-9-19(11-21(16)25)22(26)24-14-18-8-10-20(15-24)23(13-18)12-17-5-3-2-4-6-17/h2-7,9,11,18,20,25H,8,10,12-15H2,1H3/t18-,20-/m1/s1
• InChIKey: CNLKYSLEUJCJFI-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methylphenol
• 别名: 5-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• LogD (pH = 7.4): 2.5616171
• Log P: 3.31262
• 摩尔折射率: 104.436 cm^3
• 极化性: 39.928646 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.264553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8064442

Provided by Chembridge

• Log P: 2.74
• LOG S: -3.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1