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

• ChemBase编号: 406622
• 分子式: C18H24F2N2O
• 平均质量: 322.3927664
• 单一同位素质量: 322.18566984
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)F)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O/c1-2-7-21-10-14-3-5-15(21)12-22(11-14)18(23)9-13-4-6-16(19)17(20)8-13/h4,6,8,14-15H,2-3,5,7,9-12H2,1H3/t14-,15-/m1/s1
• InChIKey: OIUNQMCNEXGWSN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-difluorophenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-difluorophenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(3,4-difluorophenyl)acetyl]-6-propyl-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): -0.41628122
• LogD (pH = 7.4): 1.1257982
• Log P: 2.8333435
• 摩尔折射率: 86.5581 cm^3
• 极化性: 33.04235 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: 3.21
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4