(8S)-2-(2,3-dimethoxyphenyl)-6-hexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 198964
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCCCC)c1c([nH]3)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O4/c1-4-5-6-9-15-30-17-24(32)31-22(28(30)33)16-20-18-11-7-8-13-21(18)29-25(20)26(31)19-12-10-14-23(34-2)27(19)35-3/h7-8,10-14,22,26,29H,4-6,9,15-17H2,1-3H3/t22-,26?/m0/s1
• InChIKey: OKOQIAFXZBJNDQ-CHQVSRGASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2,3-dimethoxyphenyl)-6-hexyl-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: (8S)-2-(2,3-dimethoxyphenyl)-6-hexyl-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: 164254874
• PubChem CID: 16399302

理论计算性质

• Acid pKa: 15.167749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9138007
• LogD (pH = 7.4): 3.9138007
• Log P: 3.9138007
• 摩尔折射率: 134.3167 cm^3
• 极化性: 53.209454 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds