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

• ChemBase编号: 211029
• 分子式: C33H44N4O4
• 平均质量: 560.72686
• 单一同位素质量: 560.33625591
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCN(CC)CC)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OCC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCCN(CC)CC
• InChI: InChI=1S/C33H44N4O4/c1-6-19-41-27-16-15-23(20-28(27)40-9-4)25-21-37-29(38)22-36(18-12-17-35(7-2)8-3)32(39)33(37,5)31-30(25)24-13-10-11-14-26(24)34-31/h10-11,13-16,20,25,34H,6-9,12,17-19,21-22H2,1-5H3/t25?,33-/m0/s1
• InChIKey: OMZGZWNRWQZICH-ZEWJHAJUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[3-(diethylamino)propyl]-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-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)-4-[3-(diethylamino)propyl]-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-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: 164266939
• PubChem CID: 16403618

理论计算性质

• Acid pKa: 14.902268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43405947
• LogD (pH = 7.4): 1.472733
• Log P: 3.8764253
• 摩尔折射率: 162.6411 cm^3
• 极化性: 63.952038 Å^3
• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 12
• 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