(8S)-2-(2,5-dimethoxyphenyl)-6-(pyridin-3-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 199626
• 分子式: C28H26N4O4
• 平均质量: 482.53044
• 单一同位素质量: 482.19540533
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1cnccc1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cccnc1)OC
• InChI: InChI=1S/C28H26N4O4/c1-35-18-9-10-24(36-2)21(12-18)27-26-20(19-7-3-4-8-22(19)30-26)13-23-28(34)31(16-25(33)32(23)27)15-17-6-5-11-29-14-17/h3-12,14,23,27,30H,13,15-16H2,1-2H3/t23-,27?/m0/s1
• InChIKey: SOJWHJVYEYLILC-DCCUJTHKSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2,5-dimethoxyphenyl)-6-(pyridin-3-ylmethyl)-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)-2-(2,5-dimethoxyphenyl)-6-(pyridin-3-ylmethyl)-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: 164255536
• PubChem CID: 16399437

理论计算性质

• Acid pKa: 15.167738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1353064
• LogD (pH = 7.4): 2.2065556
• Log P: 2.207565
• 摩尔折射率: 133.6968 cm^3
• 极化性: 52.68942 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds