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

• ChemBase编号: 338001
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H24F2N2O/c23-20-9-7-17(10-21(20)24)11-22(27)26-14-18-6-8-19(26)15-25(13-18)12-16-4-2-1-3-5-16/h1-5,7,9-10,18-19H,6,8,11-15H2/t18-,19+/m0/s1
• InChIKey: QNTGFLNFTGFHFI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,4-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,4-difluorophenyl)ethanone
• 别名: (1S*,5R*)-3-benzyl-6-[(3,4-difluorophenyl)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): 0.72637445
• LogD (pH = 7.4): 2.458113
• Log P: 3.6784863
• 摩尔折射率: 101.8981 cm^3
• 极化性: 38.92168 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: 3.63
• LOG S: -5.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4