(2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-4-[(2-methoxyphenyl)methyl]-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: 212726
• 分子式: C33H35N3O5
• 平均质量: 553.6481
• 单一同位素质量: 553.25767124
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1c(OC)cccc1)c1cc(c(OC(C)C)cc1)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cc(ccc1OC(C)C)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1ccccc1OC
• InChI: InChI=1S/C33H35N3O5/c1-20(2)41-27-15-14-21(16-28(27)40-5)24-18-36-29(37)19-35(17-22-10-6-9-13-26(22)39-4)32(38)33(36,3)31-30(24)23-11-7-8-12-25(23)34-31/h6-16,20,24,34H,17-19H2,1-5H3/t24?,33-/m0/s1
• InChIKey: PPHGZORYVUVQIG-RULBIBMZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-[3-methoxy-4-(propan-2-yloxy)phenyl]-4-[(2-methoxyphenyl)methyl]-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-(4-isopropoxy-3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-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: 164268636
• PubChem CID: 16404623

理论计算性质

• Acid pKa: 14.90226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1882515
• LogD (pH = 7.4): 4.1882515
• Log P: 4.1882515
• 摩尔折射率: 156.4814 cm^3
• 极化性: 61.63684 Å^3
• 极化表面积: 84.1 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

• 分类: Derivatives & analogs of Natural Compounds