(1S,9R)-11-({6-[(4-benzylpiperazin-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: 226674
• 分子式: C30H37N5O3
• 平均质量: 515.64648
• 单一同位素质量: 515.28964007
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C30H37N5O3/c1-31-25(20-34-17-23-14-24(19-34)26-8-5-9-29(37)35(26)18-23)15-28(36)30(38)27(31)21-33-12-10-32(11-13-33)16-22-6-3-2-4-7-22/h2-9,15,23-24,38H,10-14,16-21H2,1H3
• InChIKey: YDASJPGPQGHZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-({6-[(4-benzylpiperazin-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-benzylpiperazin-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: 164282584
• PubChem CID: 71753832

理论计算性质

• Acid pKa: 11.445279
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.723044
• LogD (pH = 7.4): 0.6501787
• Log P: 1.6224114
• 摩尔折射率: 155.9553 cm^3
• 极化性: 57.533226 Å^3
• 极化表面积: 70.57 Å^2
• 可自由旋转的化学键: 6
• 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