(1R,5R)-3-(3,4-difluorobenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 562140
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: N1(C(=O)c2cc(c(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)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H22F2N2O2/c1-23-7-6-20-9-12-2-4-14(20)11-21(10-12)17(22)13-3-5-15(18)16(19)8-13/h3,5,8,12,14H,2,4,6-7,9-11H2,1H3/t12-,14-/m1/s1
• InChIKey: LTWRBVNZBGVNHI-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3,4-difluorobenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(3,4-difluorobenzoyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(3,4-difluorobenzoyl)-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): -0.67474484
• LogD (pH = 7.4): 1.0989257
• Log P: 1.9268724
• 摩尔折射率: 84.2776 cm^3
• 极化性: 31.738472 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4