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

• ChemBase编号: 353303
• 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)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O/c1-3-18-13(2)19(25-24-18)22(28)27-12-17(14-4-6-16(23)7-5-14)21-20(27)15-8-10-26(21)11-9-15/h4-7,15,17,20-21H,3,8-12H2,1-2H3,(H,24,25)/t17-,20+,21+/m0/s1
• InChIKey: XCTYAZMPJURRLM-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.686808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49262184
• LogD (pH = 7.4): 2.2518108
• Log P: 2.9204311
• 摩尔折射率: 108.019 cm^3
• 极化性: 40.51587 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.37
• LOG S: -4.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3