(2S)-4-(butan-2-yl)-9-(2-ethoxy-3-methoxyphenyl)-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: 209874
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C(CC)C)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)C(CC)C
• InChI: InChI=1S/C28H33N3O4/c1-6-17(3)30-16-23(32)31-15-20(18-12-10-14-22(34-5)25(18)35-7-2)24-19-11-8-9-13-21(19)29-26(24)28(31,4)27(30)33/h8-14,17,20,29H,6-7,15-16H2,1-5H3/t17?,20?,28-/m0/s1
• InChIKey: GDHKBOZSAUODSU-RGSJVASWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(butan-2-yl)-9-(2-ethoxy-3-methoxyphenyl)-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)-9-(2-ethoxy-3-methoxyphenyl)-2-methyl-4-(sec-butyl)-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: 164265784
• PubChem CID: 16403002

理论计算性质

• Acid pKa: 14.901111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.50078
• LogD (pH = 7.4): 3.50078
• Log P: 3.50078
• 摩尔折射率: 134.6782 cm^3
• 极化性: 53.209976 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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