(1R,5R)-3-[3-(4-fluorophenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 525223
• 分子式: C21H23FN2O
• 平均质量: 338.4185232
• 单一同位素质量: 338.17944159
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C21H23FN2O/c1-23-12-15-5-10-20(23)14-24(13-15)21(25)18-4-2-3-17(11-18)16-6-8-19(22)9-7-16/h2-4,6-9,11,15,20H,5,10,12-14H2,1H3/t15-,20-/m1/s1
• InChIKey: SKJUZECJEPNBCH-FOIQADDNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-(4-fluorophenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[3-(4-fluorophenyl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(4'-fluoro-3-biphenylyl)carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.73488057
• LogD (pH = 7.4): 2.5048113
• Log P: 3.4783714
• 摩尔折射率: 98.1539 cm^3
• 极化性: 38.562527 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.09
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2