(1R,5R)-6-[2-(2-chlorophenoxy)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 473054
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)COc3c(Cl)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)COc1ccccc1Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-20(2)18(24)21-9-13-7-8-14(11-21)22(10-13)17(23)12-25-16-6-4-3-5-15(16)19/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: LPRMPYYMXXEBQQ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.538078
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2959182
• LogD (pH = 7.4): 1.2959187
• Log P: 1.2959187
• 摩尔折射率: 95.639 cm^3
• 极化性: 37.137104 Å^3
• 极化表面积: 53.09 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: 2.18
• LOG S: -3.73
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3