(1S,9S)-11-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 224599
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=c1cccc2n1C[C@@H]1C[C@H]2CN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H19N3O4S/c1-10-16(11(2)23-17-10)24(21,22)18-7-12-6-13(9-18)14-4-3-5-15(20)19(14)8-12/h3-5,12-13H,6-9H2,1-2H3
• InChIKey: SFPIUGXABHDBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-(dimethyl-1,2-oxazol-4-ylsulfonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164280509
• PubChem CID: 52905125

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36487168
• LogD (pH = 7.4): -0.36486956
• Log P: -0.36486953
• 摩尔折射率: 91.4274 cm^3
• 极化性: 34.025867 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds