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

• ChemBase编号: 832327
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: N1(C(=O)CCc2c(cc(cc2)F)F)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C19H26F2N2O2/c1-25-9-8-22-11-14-2-6-17(22)13-23(12-14)19(24)7-4-15-3-5-16(20)10-18(15)21/h3,5,10,14,17H,2,4,6-9,11-13H2,1H3/t14-,17-/m1/s1
• InChIKey: XPLIVLCMOAKZHX-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(2,4-difluorophenyl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(2,4-difluorophenyl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46715495
• LogD (pH = 7.4): 1.2941586
• Log P: 2.3516064
• 摩尔折射率: 92.93 cm^3
• 极化性: 35.604935 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6