(2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 864012
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: N1(C(=O)N(C)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)N(C)C
• InChI: InChI=1S/C18H23F2N3O/c1-21(2)18(24)23-10-13(12-4-3-5-14(19)15(12)20)17-16(23)11-6-8-22(17)9-7-11/h3-5,11,13,16-17H,6-10H2,1-2H3/t13-,16+,17+/m0/s1
• InChIKey: CFHVCQHKXXXJRW-IAOVAPTHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-N,N-dimethylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.15623374
• LogD (pH = 7.4): 1.5797571
• Log P: 1.7532526
• 摩尔折射率: 88.2105 cm^3
• 极化性: 33.48213 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.97
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1