(2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 209862
• 分子式: C30H36N4O5
• 平均质量: 532.63064
• 单一同位素质量: 532.26857027
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCN1CCOCC1)c1c(c(OC)ccc1)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCOc1c(OC)cccc1C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCN1CCOCC1
• InChI: InChI=1S/C30H36N4O5/c1-4-39-27-20(9-7-11-24(27)37-3)22-18-34-25(35)19-33(13-12-32-14-16-38-17-15-32)29(36)30(34,2)28-26(22)21-8-5-6-10-23(21)31-28/h5-11,22,31H,4,12-19H2,1-3H3/t22?,30-/m0/s1
• InChIKey: GFQVQIUJPHXIDN-YBJSGSKQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164265772
• PubChem CID: 16402995

理论计算性质

• Acid pKa: 14.901114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5509388
• LogD (pH = 7.4): 1.9950413
• Log P: 2.005019
• 摩尔折射率: 148.0804 cm^3
• 极化性: 58.382206 Å^3
• 极化表面积: 87.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds