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

• ChemBase编号: 204246
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCCCC1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C2CCCCCCC2)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C28H31N3O2/c32-25-18-30(20-13-7-2-1-3-8-14-20)28(33)24-17-22-21-15-9-10-16-23(21)29-26(22)27(31(24)25)19-11-5-4-6-12-19/h4-6,9-12,15-16,20,24,27,29H,1-3,7-8,13-14,17-18H2/t24-,27?/m0/s1
• InChIKey: YAQKSTRKTJPXOJ-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclooctyl-2-phenyl-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)-6-cyclooctyl-2-phenyl-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: 164260156
• PubChem CID: 16401092

理论计算性质

• Acid pKa: 15.169936
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7045145
• LogD (pH = 7.4): 4.7045145
• Log P: 4.7045145
• 摩尔折射率: 128.5309 cm^3
• 极化性: 51.15369 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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