(2S)-9-(3-methoxy-4-propoxyphenyl)-4-[(3-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: 213217
• 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)Cc1cc(OC)ccc1)c1cc(c(cc1)OCCC)OC)c1c([nH]3)cccc1)C
• Canonical SMILES: CCCOc1ccc(cc1OC)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C33H35N3O5/c1-5-15-41-27-14-13-22(17-28(27)40-4)25-19-36-29(37)20-35(18-21-9-8-10-23(16-21)39-3)32(38)33(36,2)31-30(25)24-11-6-7-12-26(24)34-31/h6-14,16-17,25,34H,5,15,18-20H2,1-4H3/t25?,33-/m0/s1
• InChIKey: YNSYDCGWKRJGQS-ZEWJHAJUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(3-methoxy-4-propoxyphenyl)-4-[(3-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-(3-methoxy-4-propoxyphenyl)-4-[(3-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: 164269127
• PubChem CID: 16404927

理论计算性质

• Acid pKa: 14.90226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.294199
• LogD (pH = 7.4): 4.294199
• Log P: 4.294199
• 摩尔折射率: 156.5866 cm^3
• 极化性: 61.63677 Å^3
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 8
• 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