(2S)-9-(2-methoxyphenyl)-4-[(4-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: 209074
• 分子式: C30H29N3O4
• 平均质量: 495.56896
• 单一同位素质量: 495.21580642
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1ccc(cc1)OC)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1ccc(cc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C30H29N3O4/c1-30-28-27(22-9-4-6-10-24(22)31-28)23(21-8-5-7-11-25(21)37-3)17-33(30)26(34)18-32(29(30)35)16-19-12-14-20(36-2)15-13-19/h4-15,23,31H,16-18H2,1-3H3/t23?,30-/m0/s1
• InChIKey: UUPHGWRYENLFCH-POYPGSECSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(2-methoxyphenyl)-4-[(4-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-(2-methoxyphenyl)-4-[(4-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: 164264984
• PubChem CID: 16402588

理论计算性质

• Acid pKa: 14.90113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.57254
• LogD (pH = 7.4): 3.57254
• Log P: 3.57254
• 摩尔折射率: 140.8508 cm^3
• 极化性: 55.439186 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 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