2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 340631
• 分子式: C18H24F3N5O
• 平均质量: 383.4112696
• 单一同位素质量: 383.19329507
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CN2[C@@H]3C[C@H](C2)CC3)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H24F3N5O/c1-12-8-15(18(19,20)21)23-17(22-12)25-6-4-24(5-7-25)16(27)11-26-10-13-2-3-14(26)9-13/h8,13-14H,2-7,9-11H2,1H3/t13-,14+/m1/s1
• InChIKey: OIJOTSAFNBCXEL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethanone
• 别名: (1S*,4R*)-2-(2-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxoethyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71022594
• LogD (pH = 7.4): 1.0645739
• Log P: 1.9987198
• 摩尔折射率: 95.5926 cm^3
• 极化性: 35.25013 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4