(1S,9S)-11-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 447742
• 分子式: C23H22F3N3O2
• 平均质量: 429.4348896
• 单一同位素质量: 429.16641162
• SMILES: n12c([C@@H]3CN(Cc4nc(oc4C)c4cc(C(F)(F)F)ccc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1oc(nc1CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H22F3N3O2/c1-14-19(27-22(31-14)16-4-2-5-18(9-16)23(24,25)26)13-28-10-15-8-17(12-28)20-6-3-7-21(30)29(20)11-15/h2-7,9,15,17H,8,10-13H2,1H3
• InChIKey: XWCCPRPYLRFPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39736584
• LogD (pH = 7.4): 2.1691484
• Log P: 2.9532108
• 摩尔折射率: 123.2478 cm^3
• 极化性: 41.521553 Å^3
• 极化表面积: 49.58 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: 3.17
• LOG S: -4.23
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3