(1S,5R)-3-[4-(4-fluorophenyl)-4-oxobutyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 579039
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCCC(=O)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C18H23FN2O2/c1-20-16-9-6-14(18(20)23)11-21(12-16)10-2-3-17(22)13-4-7-15(19)8-5-13/h4-5,7-8,14,16H,2-3,6,9-12H2,1H3/t14-,16+/m0/s1
• InChIKey: HRISRIBSQFMTMN-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(4-fluorophenyl)-4-oxobutyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(4-fluorophenyl)-4-oxobutyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(4-fluorophenyl)-4-oxobutyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.452648
• Log P: 1.8484374
• 摩尔折射率: 87.1053 cm^3
• 极化性: 33.425236 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
• Acid pKa: 16.395418
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2283666

Provided by Chembridge

• Log P: 1.65
• LOG S: -2.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0