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

• ChemBase编号: 469003
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n12c([C@@H]3CN(Cc4nc(c5sc(cc5)C)oc4C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N3O2S/c1-13-6-7-19(27-13)21-22-17(14(2)26-21)12-23-9-15-8-16(11-23)18-4-3-5-20(25)24(18)10-15/h3-7,15-16H,8-12H2,1-2H3
• InChIKey: QFUOZKNPUWFATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-{[5-methyl-2-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-{[5-methyl-2-(5-methyl-2-thienyl)-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): 0.1482769
• LogD (pH = 7.4): 1.8946086
• Log P: 2.4983711
• 摩尔折射率: 119.2203 cm^3
• 极化性: 40.94705 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.28
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 3