(1S,9R)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 196040
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: n12c([C@@H]3CN(CC(c4ccccc4)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: OC(c1ccccc1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H22N2O2/c22-18(15-5-2-1-3-6-15)13-20-10-14-9-16(12-20)17-7-4-8-19(23)21(17)11-14/h1-8,14,16,18,22H,9-13H2/t14?,16-,18?/m0/s1
• InChIKey: WIVHHJZQKWCBGX-HQVVEAJESA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164251950
• PubChem CID: 10686405

理论计算性质

• Acid pKa: 14.111624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0220077
• LogD (pH = 7.4): -0.44652486
• Log P: 1.1973325
• 摩尔折射率: 92.7981 cm^3
• 极化性: 34.950977 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds