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

• ChemBase编号: 589424
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)C)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)C)F
• InChI: InChI=1S/C23H27FN2O/c1-17-11-19(8-10-22(17)24)12-23(27)26-15-20-7-9-21(16-26)25(14-20)13-18-5-3-2-4-6-18/h2-6,8,10-11,20-21H,7,9,12-16H2,1H3/t20-,21-/m1/s1
• InChIKey: OVZXOOJARFBQED-NHCUHLMSSA-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-(4-fluoro-3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluoro-3-methylphenyl)ethanone
• 别名: (1R*,5R*)-6-benzyl-3-[(4-fluoro-3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0864757
• LogD (pH = 7.4): 2.8149054
• Log P: 4.049206
• 摩尔折射率: 106.7229 cm^3
• 极化性: 41.027035 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.4
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4