(1S,9R)-11-({5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 227558
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: n12c([C@@H]3CN(Cc4oc(c(c(=O)c4)O)CN4CCN(CC4)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Oc1c(=O)cc(oc1CN1CCN(CC1)c1ccccc1)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H32N4O4/c33-25-14-23(18-30-15-20-13-21(17-30)24-7-4-8-27(34)32(24)16-20)36-26(28(25)35)19-29-9-11-31(12-10-29)22-5-2-1-3-6-22/h1-8,14,20-21,35H,9-13,15-19H2
• InChIKey: YQFGMWJPCOERGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-({5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-({5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164283468
• PubChem CID: 71754687

理论计算性质

• Acid pKa: 9.349247
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.32719588
• LogD (pH = 7.4): 1.4991254
• Log P: 1.7234384
• 摩尔折射率: 144.8656 cm^3
• 极化性: 53.023937 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 5
• 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