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

• ChemBase编号: 408368
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cn1nc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N4O/c1-23-15(7-16(22-23)18(19,20)21)17(26)25-10-13-5-6-14(11-25)24(9-13)8-12-3-2-4-12/h7,12-14H,2-6,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: HZAXLLAMWRSWKT-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72969157
• LogD (pH = 7.4): 0.8060708
• Log P: 2.5251498
• 摩尔折射率: 103.7269 cm^3
• 极化性: 34.319324 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.81
• LOG S: -3.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4