(8S)-6-pentyl-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: 196456
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O2/c1-2-3-9-16-29-18-25(31)30-23(15-14-19-10-5-4-6-11-19)26-21(17-24(30)27(29)32)20-12-7-8-13-22(20)28-26/h4-8,10-13,23-24,28H,2-3,9,14-18H2,1H3/t23?,24-/m0/s1
• InChIKey: MTJZDILDVUINMG-CGAIIQECSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-pentyl-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-pentyl-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: 164252366
• PubChem CID: 16398783

理论计算性质

• Acid pKa: 15.280336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5178046
• LogD (pH = 7.4): 4.5178046
• Log P: 4.5178046
• 摩尔折射率: 126.1453 cm^3
• 极化性: 50.048748 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 7
• 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