(1R,5R)-6-[5-(2-chlorophenyl)furan-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 601793
• 分子式: C21H24ClN3O3
• 平均质量: 401.88656
• 单一同位素质量: 401.15061932
• SMILES: N1(C(=O)c2oc(c3c(Cl)cccc3)cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(o1)c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C21H24ClN3O3/c1-23(2)21(27)24-11-14-7-8-15(13-24)25(12-14)20(26)19-10-9-18(28-19)16-5-3-4-6-17(16)22/h3-6,9-10,14-15H,7-8,11-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: TVWHLMRLFXUKIV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[5-(2-chlorophenyl)furan-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[5-(2-chlorophenyl)furan-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[5-(2-chlorophenyl)-2-furoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2606623
• LogD (pH = 7.4): 2.2606628
• Log P: 2.2606628
• 摩尔折射率: 107.752 cm^3
• 极化性: 42.178635 Å^3
• 极化表面积: 57.0 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: 3.36
• LOG S: -5.0
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2