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

• ChemBase编号: 512416
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: N1(C(=O)c2ccc(C#N)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O/c23-20-8-3-17(4-9-20)12-25-13-18-5-10-21(15-25)26(14-18)22(27)19-6-1-16(11-24)2-7-19/h1-4,6-9,18,21H,5,10,12-15H2/t18-,21+/m0/s1
• InChIKey: SBFDHDQWZXJIIY-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC传统名: 4-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• 别名: 4-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2537493
• LogD (pH = 7.4): 2.9519703
• Log P: 3.4117153
• 摩尔折射率: 103.3519 cm^3
• 极化性: 39.03365 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -4.11
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 3