(1S,9R)-11-({5-hydroxy-1-methyl-6-[(4-methylpiperidin-1-yl)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: 227706
• 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)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C25H34N4O3/c1-17-6-8-27(9-7-17)16-22-25(32)23(30)11-20(26(22)2)15-28-12-18-10-19(14-28)21-4-3-5-24(31)29(21)13-18/h3-5,11,17-19,32H,6-10,12-16H2,1-2H3
• InChIKey: RRJHGBUWGMKKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-({5-hydroxy-1-methyl-6-[(4-methylpiperidin-1-yl)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-({5-hydroxy-1-methyl-6-[(4-methylpiperidin-1-yl)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: 164283616
• PubChem CID: 71754829

理论计算性质

• Acid pKa: 11.5800085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1290824
• LogD (pH = 7.4): 0.18474726
• Log P: 1.1882039
• 摩尔折射率: 131.9832 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