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

• ChemBase编号: 519952
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1C)O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-16-20(8-5-9-21(16)25)22(26)24-14-18-10-11-19(24)15-23(13-18)12-17-6-3-2-4-7-17/h2-9,18-19,25H,10-15H2,1H3/t18-,19+/m0/s1
• InChIKey: YMZPYJMGHDIUCT-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.3398793
• 摩尔折射率: 104.436 cm^3
• 极化性: 39.92957 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: 9.3335285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8025612
• LogD (pH = 7.4): 2.5582263

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