(1S,5R)-3-[3-(3-fluorophenyl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 865052
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: C1(=O)N([C@H]2CN(C(=O)CCc3cc(F)ccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C19H25FN2O2/c1-2-10-22-17-8-7-15(19(22)24)12-21(13-17)18(23)9-6-14-4-3-5-16(20)11-14/h3-5,11,15,17H,2,6-10,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: ONSVQYOJILAGHM-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.475674
• LogD (pH = 7.4): 2.4756744
• Log P: 2.4756744
• 摩尔折射率: 90.6159 cm^3
• 极化性: 34.899776 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.0
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5