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

• ChemBase编号: 227446
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCCCCC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCCCCC1)C
• InChI: InChI=1S/C25H34N4O3/c1-26-20(12-23(30)25(32)22(26)17-27-9-4-2-3-5-10-27)16-28-13-18-11-19(15-28)21-7-6-8-24(31)29(21)14-18/h6-8,12,18-19,32H,2-5,9-11,13-17H2,1H3
• InChIKey: HSOIAQSJLYVVJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283356
• PubChem CID: 71754576

理论计算性质

• Acid pKa: 11.580361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.237794
• LogD (pH = 7.4): 0.15367238
• Log P: 1.3457534
• 摩尔折射率: 132.0356 cm^3
• 极化性: 48.255527 Å^3
• 极化表面积: 67.33 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

• 分类: Derivatives & analogs of Natural Compounds