(1S,9R)-11-{[5-hydroxy-1-methyl-4-oxo-6-({4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}methyl)-1,4-dihydropyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 227352
• 分子式: C33H43N5O6
• 平均质量: 605.72442
• 单一同位素质量: 605.32133412
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C33H43N5O6/c1-34-25(20-37-16-22-14-24(19-37)26-6-5-7-30(40)38(26)17-22)15-28(39)31(41)27(34)21-36-12-10-35(11-13-36)18-23-8-9-29(42-2)33(44-4)32(23)43-3/h5-9,15,22,24,41H,10-14,16-21H2,1-4H3
• InChIKey: ZYBARTVCXKZHFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[5-hydroxy-1-methyl-4-oxo-6-({4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}methyl)-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-({4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}methyl)pyridin-2-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164283262
• PubChem CID: 71754482

理论计算性质

• Acid pKa: 11.362259
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): -2.2540557
• LogD (pH = 7.4): 0.46304736
• Log P: 1.1493976
• 摩尔折射率: 175.3449 cm^3
• 极化性: 65.10103 Å^3
• 极化表面积: 98.26 Å^2
• 可自由旋转的化学键: 9
• 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