(2R,3R,6R)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 523071
• 分子式: C21H27FN4
• 平均质量: 354.4642832
• 单一同位素质量: 354.2219751
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4/c1-2-24-12-9-23-19(24)14-26-13-18(15-3-5-17(22)6-4-15)21-20(26)16-7-10-25(21)11-8-16/h3-6,9,12,16,18,20-21H,2,7-8,10-11,13-14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: MZNXJZHTJAZCPC-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(1-ethylimidazol-2-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-fluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.006525
• LogD (pH = 7.4): 0.9152841
• Log P: 2.5295033
• 摩尔折射率: 101.7925 cm^3
• 极化性: 39.188663 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.15
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4