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

• ChemBase编号: 227376
• 分子式: C29H35N5O3
• 平均质量: 501.6199
• 单一同位素质量: 501.27399001
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C29H35N5O3/c1-30-24(19-32-16-21-14-22(18-32)25-8-5-9-28(36)34(25)17-21)15-27(35)29(37)26(30)20-31-10-12-33(13-11-31)23-6-3-2-4-7-23/h2-9,15,21-22,37H,10-14,16-20H2,1H3
• InChIKey: IGBIQAIZMGCIFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283286
• PubChem CID: 71754506

理论计算性质

• Acid pKa: 11.46505
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4908161
• LogD (pH = 7.4): 1.1132152
• Log P: 1.7890584
• 摩尔折射率: 151.8412 cm^3
• 极化性: 55.30698 Å^3
• 极化表面积: 70.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds