(8R)-6-[(4-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 198159
• 分子式: C31H31N3O6
• 平均质量: 541.59434
• 单一同位素质量: 541.22128573
• SMILES: N12C(c3c(C[C@@H]1C(=O)N(CC2=O)Cc1ccc(cc1)OC)c1c([nH]3)cccc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@@H](C1=O)Cc1c(C2c2cc(OC)c(c(c2)OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C31H31N3O6/c1-37-20-11-9-18(10-12-20)16-33-17-27(35)34-24(31(33)36)15-22-21-7-5-6-8-23(21)32-28(22)29(34)19-13-25(38-2)30(40-4)26(14-19)39-3/h5-14,24,29,32H,15-17H2,1-4H3/t24-,29?/m1/s1
• InChIKey: IEJKPFRYJOUENB-OEXUWWALSA-N

名称和登记号

名称

• IUPAC标准名: (8R)-6-[(4-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8R)-6-[(4-methoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164254069
• PubChem CID: 16399111

理论计算性质

• Acid pKa: 15.169863
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.109895
• LogD (pH = 7.4): 3.109895
• Log P: 3.109895
• 摩尔折射率: 148.7801 cm^3
• 极化性: 58.628395 Å^3
• 极化表面积: 93.33 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