(1S,9R)-11-[(6-{[benzyl(methyl)amino]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: 227327
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-28(13-19-7-4-3-5-8-19)18-24-27(34)25(32)12-22(29(24)2)17-30-14-20-11-21(16-30)23-9-6-10-26(33)31(23)15-20/h3-10,12,20-21,34H,11,13-18H2,1-2H3
• InChIKey: AZOVDONMMZHDQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(6-{[benzyl(methyl)amino]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-{[benzyl(methyl)amino]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: 164283237
• PubChem CID: 71754455

理论计算性质

• 里宾斯基五规则: true
• Acid pKa: 11.537505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1752646
• LogD (pH = 7.4): 0.9789411
• Log P: 1.7752918
• 摩尔折射率: 139.9052 cm^3
• 极化性: 51.209343 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds