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

• ChemBase编号: 742970
• 分子式: C18H23F2N3O
• 平均质量: 335.3915264
• 单一同位素质量: 335.18091881
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H23F2N3O/c1-2-21-18(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,2-6,10H2,1H3,(H,21,24)/t15-,16+,17+/m0/s1
• InChIKey: UBUJMADZOSXSKT-GVDBMIGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.019672
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22853458
• LogD (pH = 7.4): 1.6910734
• Log P: 1.8863846
• 摩尔折射率: 88.0624 cm^3
• 极化性: 33.484318 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.2
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2