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

• ChemBase编号: 750626
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: N1(C(=O)c2cnc(c3cc(F)ccc3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H20FN3O2/c1-23-17-7-5-15(19(23)25)11-24(12-17)20(26)14-6-8-18(22-10-14)13-3-2-4-16(21)9-13/h2-4,6,8-10,15,17H,5,7,11-12H2,1H3/t15-,17+/m0/s1
• InChIKey: LINJLHZAXCJUHS-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[6-(3-fluorophenyl)pyridine-3-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[6-(3-fluorophenyl)pyridine-3-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[6-(3-fluorophenyl)-3-pyridinyl]carbonyl}-6-methyl-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): 1.9860047
• LogD (pH = 7.4): 1.9870005
• Log P: 1.9870132
• 摩尔折射率: 95.2982 cm^3
• 极化性: 37.35204 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.46
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2