(1S,9S)-11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 196896
• 分子式: C18H19BrN2O2
• 平均质量: 375.25966
• 单一同位素质量: 374.06298986
• SMILES: n12c([C@@H]3CN(Cc4c(ccc(c4)Br)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Brc1ccc(c(c1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C18H19BrN2O2/c19-15-4-5-17(22)14(7-15)11-20-8-12-6-13(10-20)16-2-1-3-18(23)21(16)9-12/h1-5,7,12-13,22H,6,8-11H2
• InChIKey: WUPFQEDVNYNDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164252806
• PubChem CID: 1749871

理论计算性质

• Acid pKa: 7.7935367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5488865
• LogD (pH = 7.4): 1.0979471
• Log P: 1.4060923
• 摩尔折射率: 96.4393 cm^3
• 极化性: 35.835754 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 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