(1R,5R)-N,N-dimethyl-6-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 484174
• 分子式: C18H23F4N3O2
• 平均质量: 389.3877328
• 单一同位素质量: 389.17263987
• SMILES: c1(c(c(c(c(c1F)F)OC)F)F)CN1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H23F4N3O2/c1-23(2)18(26)25-7-10-4-5-11(8-25)24(6-10)9-12-13(19)15(21)17(27-3)16(22)14(12)20/h10-11H,4-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: HWHUNDDYPHZEHQ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[(2,3,5,6-tetrafluoro-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-(2,3,5,6-tetrafluoro-4-methoxybenzyl)-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): 1.8352841
• LogD (pH = 7.4): 2.0814414
• Log P: 2.0856857
• 摩尔折射率: 92.5423 cm^3
• 极化性: 34.488388 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: 2.52
• LOG S: -4.19
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3