1-{5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 668257
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: N1(C(=O)c2cc(n[nH]2)C(=O)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C21H23FN4O2/c1-12(27)17-10-18(24-23-17)21(28)26-11-16(13-2-4-15(22)5-3-13)20-19(26)14-6-8-25(20)9-7-14/h2-5,10,14,16,19-20H,6-9,11H2,1H3,(H,23,24)/t16-,19+,20+/m0/s1
• InChIKey: VBZMIAPAJPSZKH-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.966293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18005344
• LogD (pH = 7.4): 1.1518693
• Log P: 1.0595232
• 摩尔折射率: 103.7902 cm^3
• 极化性: 38.928043 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.36
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3