(8S)-6-(3-methylbutyl)-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: 195941
• 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)CCC(C)C)c1c([nH]2)cccc1
• Canonical SMILES: CC(CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H31N3O2/c1-18(2)14-15-29-17-25(31)30-23(13-12-19-8-4-3-5-9-19)26-21(16-24(30)27(29)32)20-10-6-7-11-22(20)28-26/h3-11,18,23-24,28H,12-17H2,1-2H3/t23?,24-/m0/s1
• InChIKey: QACBVJDXXNQGGU-CGAIIQECSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(3-methylbutyl)-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-(3-methylbutyl)-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: 164251851
• PubChem CID: 16398688

理论计算性质

• Acid pKa: 15.280336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.360255
• LogD (pH = 7.4): 4.360255
• Log P: 4.360255
• 摩尔折射率: 126.0929 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: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds