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

• ChemBase编号: 563668
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccc(cc2)F)N2CCC3CC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN4O/c1-3-27-19(12-14(2)24-27)22(28)26-13-18(15-4-6-17(23)7-5-15)21-20(26)16-8-10-25(21)11-9-16/h4-7,12,16,18,20-21H,3,8-11,13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: NYHLNYBYNBGHLH-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-ethyl-5-methylpyrazole-3-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-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): -0.20485471
• LogD (pH = 7.4): 1.5488977
• Log P: 2.1869578
• 摩尔折射率: 118.3155 cm^3
• 极化性: 40.512337 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3