(1S,6R)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 663419
• 分子式: C13H16F3N3
• 平均质量: 271.2814496
• 单一同位素质量: 271.12963219
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: FC(c1ccc(nc1)N1CC[C@@H]2N[C@H](C1)CC2)(F)F
• InChI: InChI=1S/C13H16F3N3/c14-13(15,16)9-1-4-12(17-7-9)19-6-5-10-2-3-11(8-19)18-10/h1,4,7,10-11,18H,2-3,5-6,8H2/t10-,11+/m1/s1
• InChIKey: WLDWAOGQBMEVIU-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-[5-(trifluoromethyl)pyridin-2-yl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[5-(trifluoromethyl)pyridin-2-yl]-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): -0.8547728
• LogD (pH = 7.4): -0.5291557
• Log P: 2.3852863
• 摩尔折射率: 67.1191 cm^3
• 极化性: 24.617672 Å^3
• 极化表面积: 28.16 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: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.28
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 1