(1R,9R)-11-[4-(9-hydroxy-9H-fluoren-9-yl)but-2-yn-1-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 201863
• 分子式: C28H26N2O2
• 平均质量: 422.51824
• 单一同位素质量: 422.19942808
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC#CCC2(c3c(c4c2cccc4)cccc3)O)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)CC#CCC1(O)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H26N2O2/c31-27-13-7-12-26-21-16-20(18-30(26)27)17-29(19-21)15-6-5-14-28(32)24-10-3-1-8-22(24)23-9-2-4-11-25(23)28/h1-4,7-13,20-21,32H,14-19H2
• InChIKey: BCVJJUMCRYRDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-[4-(9-hydroxy-9H-fluoren-9-yl)but-2-yn-1-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9R)-11-[4-(9-hydroxyfluoren-9-yl)but-2-yn-1-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164257773
• PubChem CID: 1762398

理论计算性质

• Acid pKa: 13.172156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.973891
• LogD (pH = 7.4): 2.6756487
• Log P: 3.1433394
• 摩尔折射率: 129.8979 cm^3
• 极化性: 49.64015 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds