(1R,5R)-6-[3-(difluoromethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 361725
• 分子式: C18H23F2N3O3
• 平均质量: 367.3903264
• 单一同位素质量: 367.17074805
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)F
• InChI: InChI=1S/C18H23F2N3O3/c1-21(2)18(25)22-9-12-6-7-14(11-22)23(10-12)16(24)13-4-3-5-15(8-13)26-17(19)20/h3-5,8,12,14,17H,6-7,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: KIXGTFJZEKUQAU-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(difluoromethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(difluoromethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(difluoromethoxy)benzoyl]-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): 1.7982312
• LogD (pH = 7.4): 1.7982318
• Log P: 1.7982318
• 摩尔折射率: 92.0147 cm^3
• 极化性: 34.550888 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: 1.75
• LOG S: -3.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3