(1S,6R)-9-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 717621
• 分子式: C13H16ClF3N4O
• 平均质量: 336.7405496
• 单一同位素质量: 336.09647349
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: Cn1nc(c(c1C(=O)N1[C@H]2CCNC[C@@H]1CC2)Cl)C(F)(F)F
• InChI: InChI=1S/C13H16ClF3N4O/c1-20-10(9(14)11(19-20)13(15,16)17)12(22)21-7-2-3-8(21)6-18-5-4-7/h7-8,18H,2-6H2,1H3/t7-,8+/m1/s1
• InChIKey: JICPJJOZLKHTFJ-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-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): -1.3908467
• LogD (pH = 7.4): 0.20666179
• Log P: 1.5362059
• 摩尔折射率: 86.6194 cm^3
• 极化性: 28.005888 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: 1.5
• LOG S: -2.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2