3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase编号: 540306
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2/c1-20-9-2-3-10(20)8-21(7-6-9)14(23)11-4-5-12(15(16,17)18)19-13(11)22/h4-5,9-10H,2-3,6-8H2,1H3,(H,19,22)/t9-,10+/m0/s1
• InChIKey: CVGJATRCWNRQSZ-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC传统名: 3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• 别名: 3-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}-6-(trifluoromethyl)pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 9.67337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18614517
• LogD (pH = 7.4): 1.5626303
• Log P: 2.4874675
• 摩尔折射率: 78.4659 cm^3
• 极化性: 28.903046 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 1