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

• ChemBase编号: 566034
• 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)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)N(C)C
• InChI: InChI=1S/C18H23F2N3O/c1-21(2)18(24)23-10-15(12-7-13(19)9-14(20)8-12)17-16(23)11-3-5-22(17)6-4-11/h7-9,11,15-17H,3-6,10H2,1-2H3/t15-,16-,17-/m1/s1
• InChIKey: IXEIYQDUVZFSEO-BRWVUGGUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.12930204
• LogD (pH = 7.4): 1.5703503
• Log P: 1.7532526
• 摩尔折射率: 88.2105 cm^3
• 极化性: 33.484318 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: 2.85
• LOG S: -4.08
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1