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

• ChemBase编号: 472442
• 分子式: C23H31FN4
• 平均质量: 382.5174432
• 单一同位素质量: 382.25327523
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H31FN4/c1-4-28-16(3)20(15(2)25-28)13-27-14-21(17-5-7-19(24)8-6-17)23-22(27)18-9-11-26(23)12-10-18/h5-8,18,21-23H,4,9-14H2,1-3H3/t21-,22+,23+/m0/s1
• InChIKey: QPQHTKOPQUOMMN-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-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): -0.5498415
• LogD (pH = 7.4): 0.6280328
• Log P: 3.1099224
• 摩尔折射率: 123.2586 cm^3
• 极化性: 42.705395 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: 3.13
• LOG S: -3.65
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4