(1S,5R)-3-[2-(4-fluoro-2-methylphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 459627
• 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)Cc3c(cc(cc3)F)C)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1C)F
• InChI: InChI=1S/C19H25FN2O2/c1-3-8-22-17-7-5-15(19(22)24)11-21(12-17)18(23)10-14-4-6-16(20)9-13(14)2/h4,6,9,15,17H,3,5,7-8,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JADYRFGXGJSLOZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(4-fluoro-2-methylphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(4-fluoro-2-methylphenyl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-fluoro-2-methylphenyl)acetyl]-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): 2.5445266
• LogD (pH = 7.4): 2.544527
• Log P: 2.544527
• 摩尔折射率: 91.0561 cm^3
• 极化性: 34.82375 Å^3
• 极化表面积: 40.62 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: 2.73
• LOG S: -3.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4