(1S,4S)-2-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,5-diazabicyclo[2.2.1]heptane

• ChemBase编号: 465827
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1[C@H]2C[C@H](NC2)C1
• Canonical SMILES: Cc1oc(nc1CN1C[C@@H]2C[C@H]1CN2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O/c1-10-15(9-23-8-13-6-14(23)7-21-13)22-16(24-10)11-3-2-4-12(5-11)17(18,19)20/h2-5,13-14,21H,6-9H2,1H3/t13-,14-/m0/s1
• InChIKey: RQNCAXVMUQOJPB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,5-diazabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,5-diazabicyclo[2.2.1]heptane
• 别名: (1S,4S)-2-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-2,5-diazabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.70990384
• LogD (pH = 7.4): -0.043769285
• Log P: 2.5122266
• 摩尔折射率: 94.0051 cm^3
• 极化性: 32.010357 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 2.87
• LOG S: -3.1
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3