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

• ChemBase编号: 505407
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1(C(=O)c2c(nn(c2)CC)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCn1nc(c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN4O/c1-3-26-12-18(14(2)24-26)22(28)27-13-19(15-4-6-17(23)7-5-15)21-20(27)16-8-10-25(21)11-9-16/h4-7,12,16,19-21H,3,8-11,13H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: IDPLBBUSCIEUKA-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(1-ethyl-3-methylpyrazole-4-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-4-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): -0.11179262
• LogD (pH = 7.4): 1.6397675
• Log P: 2.2669568
• 摩尔折射率: 118.438 cm^3
• 极化性: 40.510883 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: 2.38
• LOG S: -4.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3