(1R,5R)-6-benzyl-3-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 363993
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H21F3N4O/c20-19(21,22)17-8-16(23-24-17)18(27)26-11-14-6-7-15(12-26)25(10-14)9-13-4-2-1-3-5-13/h1-5,8,14-15H,6-7,9-12H2,(H,23,24)/t14-,15-/m1/s1
• InChIKey: XRDKDFLIQJKWMN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.98
• LOG S: -3.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.20251645
• LogD (pH = 7.4): 1.9301537
• Log P: 2.285598
• 摩尔折射率: 96.5805 cm^3
• 极化性: 35.452694 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
• Acid pKa: 8.608432
• 质子受体: 3
• 质子供体: 1