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

• ChemBase编号: 334851
• 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)COc3cc(Cl)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H24ClN3O3/c1-20(2)18(24)21-9-13-6-7-15(11-21)22(10-13)17(23)12-25-16-5-3-4-14(19)8-16/h3-5,8,13,15H,6-7,9-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ACPGVOIBNIOWDZ-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.54048
• 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: 37.119858 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: 2.47
• LOG S: -3.98
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3