3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 409176
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc(N(C)C)ccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C24H28FN3O/c1-26(2)20-5-3-4-18(14-20)24(29)28-15-21(16-6-8-19(25)9-7-16)23-22(28)17-10-12-27(23)13-11-17/h3-9,14,17,21-23H,10-13,15H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: LWXXFIKKMSGIQJ-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-N,N-dimethylaniline
• 别名: (3-{[(2R*,3R*,6R*)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.93395334
• LogD (pH = 7.4): 2.7085514
• Log P: 3.4589624
• 摩尔折射率: 114.6231 cm^3
• 极化性: 43.138306 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.83
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3