(1S,5R)-3-[3-(2,4-difluorophenyl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 702866
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3c(cc(cc3)F)F)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C19H24F2N2O3/c1-26-9-8-23-16-6-3-14(19(23)25)11-22(12-16)18(24)7-4-13-2-5-15(20)10-17(13)21/h2,5,10,14,16H,3-4,6-9,11-12H2,1H3/t14-,16+/m0/s1
• InChIKey: WEPSYCRFBXVJTD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2,4-difluorophenyl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2,4-difluorophenyl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2,4-difluorophenyl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.69207
• LogD (pH = 7.4): 1.6920704
• Log P: 1.6920704
• 摩尔折射率: 92.6032 cm^3
• 极化性: 35.364315 Å^3
• 极化表面积: 49.85 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: 1.82
• LOG S: -3.43
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6