(8S)-6-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 203267
• 分子式: C33H34N4O3
• 平均质量: 534.64806
• 单一同位素质量: 534.26309097
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCN(CC1)Cc1ccccc1)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C33H34N4O3/c1-40-29-14-8-6-12-25(29)32-31-26(24-11-5-7-13-27(24)34-31)19-28-33(39)36(21-30(38)37(28)32)23-15-17-35(18-16-23)20-22-9-3-2-4-10-22/h2-14,23,28,32,34H,15-21H2,1H3/t28-,32?/m0/s1
• InChIKey: MEWHADDSCOJICJ-MLAKCTNMSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-(1-benzylpiperidin-4-yl)-2-(2-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164259177
• PubChem CID: 16400637

理论计算性质

• Acid pKa: 15.167777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66159564
• LogD (pH = 7.4): 2.394537
• Log P: 3.6097147
• 摩尔折射率: 154.8416 cm^3
• 极化性: 61.103275 Å^3
• 极化表面积: 68.88 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