(1S,9R)-11-[(6-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-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: 227405
• 分子式: C31H39N5O3
• 平均质量: 529.67306
• 单一同位素质量: 529.30529013
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Cc1c(C)cccc1N1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C31H39N5O3/c1-21-6-4-7-26(22(21)2)35-12-10-33(11-13-35)20-28-31(39)29(37)15-25(32(28)3)19-34-16-23-14-24(18-34)27-8-5-9-30(38)36(27)17-23/h4-9,15,23-24,39H,10-14,16-20H2,1-3H3
• InChIKey: VRMJWPCNVNSWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(6-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-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-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}-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: 164283315
• PubChem CID: 71754534

理论计算性质

• Acid pKa: 11.424016
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.45815766
• LogD (pH = 7.4): 2.1406753
• Log P: 2.8159013
• 摩尔折射率: 161.9236 cm^3
• 极化性: 58.83564 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