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

• ChemBase编号: 316211
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1(C(=O)c2[nH]nc(c2)CCC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O/c1-2-3-17-12-19(25-24-17)22(28)27-13-18(14-4-6-16(23)7-5-14)21-20(27)15-8-10-26(21)11-9-15/h4-7,12,15,18,20-21H,2-3,8-11,13H2,1H3,(H,24,25)/t18-,20+,21+/m0/s1
• InChIKey: MKYJPUUKFPSBKL-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.769241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4547762
• LogD (pH = 7.4): 2.2075403
• Log P: 2.748804
• 摩尔折射率: 107.5788 cm^3
• 极化性: 40.591373 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.44
• LOG S: -4.07
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4