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

• ChemBase编号: 816420
• 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)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C18H23F2N3O/c1-2-21-18(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,2,6-10H2,1H3,(H,21,24)/t13-,16+,17+/m0/s1
• InChIKey: YCUJPJXHZBIKPN-IAOVAPTHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020207
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.25589904
• LogD (pH = 7.4): 1.7011397
• Log P: 1.8863846
• 摩尔折射率: 88.0624 cm^3
• 极化性: 33.48213 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: 2.86
• LOG S: -4.09
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2