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

• ChemBase编号: 195487
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O2/c1-2-3-15-28-17-24(30)29-22(14-13-18-9-5-4-6-10-18)25-20(16-23(29)26(28)31)19-11-7-8-12-21(19)27-25/h4-12,22-23,27H,2-3,13-17H2,1H3/t22?,23-/m0/s1
• InChIKey: ORTOMTKKFOCLOI-WCSIJFPASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-butyl-2-(2-phenylethyl)-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-butyl-2-(2-phenylethyl)-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: 164251397
• PubChem CID: 16398588

理论计算性质

• Acid pKa: 15.280336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.073236
• LogD (pH = 7.4): 4.0732355
• Log P: 4.073236
• 摩尔折射率: 121.5443 cm^3
• 极化性: 48.203335 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6
• 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