(1R,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 696718
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(c(ccc3OC)F)F)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)F)F
• InChI: InChI=1S/C18H25F2N3O2/c1-21(2)18(24)23-9-12-4-5-13(10-23)22(8-12)11-14-16(25-3)7-6-15(19)17(14)20/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: LCISRKODAKLJGA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(2,3-difluoro-6-methoxyphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2,3-difluoro-6-methoxybenzyl)-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): 0.8071675
• LogD (pH = 7.4): 1.7543215
• Log P: 1.8002819
• 摩尔折射率: 92.1095 cm^3
• 极化性: 34.912792 Å^3
• 极化表面积: 36.02 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: 2.42
• LOG S: -3.84
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3