(1S,6R)-9-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 710045
• 分子式: C13H17F3N4O
• 平均质量: 302.2954896
• 单一同位素质量: 302.13544584
• SMILES: c1(cc(n(n1)C)C(F)(F)F)C(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1nn(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C13H17F3N4O/c1-19-11(13(14,15)16)6-10(18-19)12(21)20-8-2-3-9(20)7-17-5-4-8/h6,8-9,17H,2-5,7H2,1H3/t8-,9+/m1/s1
• InChIKey: NAALPWQPOMIDDB-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.994889
• LogD (pH = 7.4): -0.3973778
• Log P: 0.9321612
• 摩尔折射率: 81.8146 cm^3
• 极化性: 25.967442 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.64
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2