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

• ChemBase编号: 228001
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCCCC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCCCC1)C
• InChI: InChI=1S/C24H32N4O3/c1-25-19(11-22(29)24(31)21(25)16-26-8-3-2-4-9-26)15-27-12-17-10-18(14-27)20-6-5-7-23(30)28(20)13-17/h5-7,11,17-18,31H,2-4,8-10,12-16H2,1H3
• InChIKey: RGBWMJSTQLDADF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283911
• PubChem CID: 71755119

理论计算性质

• Acid pKa: 11.554511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.241107
• LogD (pH = 7.4): -0.006985789
• Log P: 0.9011848
• 摩尔折射率: 127.4346 cm^3
• 极化性: 46.415123 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