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

• ChemBase编号: 197781
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CC=C)c1c([nH]2)cccc1
• Canonical SMILES: C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N3O2/c1-2-14-27-16-23(29)28-21(13-12-17-8-4-3-5-9-17)24-19(15-22(28)25(27)30)18-10-6-7-11-20(18)26-24/h2-11,21-22,26H,1,12-16H2/t21?,22-/m0/s1
• InChIKey: UIBZHDCBERELPA-KEKNWZKVSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2-phenylethyl)-6-(prop-2-en-1-yl)-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-phenylethyl)-6-(prop-2-en-1-yl)-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: 164253691
• PubChem CID: 16399034

理论计算性质

• Acid pKa: 15.280321
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4805865
• LogD (pH = 7.4): 3.4805865
• Log P: 3.4805865
• 摩尔折射率: 116.8334 cm^3
• 极化性: 46.12129 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5
• 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