(1R,5R)-6-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 554457
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CN(Cc3c(F)cccc3)C)C[C@H](C1)CC2
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C20H29FN4O2/c1-22(2)20(27)24-10-15-8-9-17(13-24)25(11-15)19(26)14-23(3)12-16-6-4-5-7-18(16)21/h4-7,15,17H,8-14H2,1-3H3/t15-,17+/m0/s1
• InChIKey: XMLLIUWKYYLZQZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[N-(2-fluorobenzyl)-N-methylglycyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06888208
• LogD (pH = 7.4): 0.900311
• Log P: 0.933644
• 摩尔折射率: 103.1301 cm^3
• 极化性: 39.411198 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.01
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4