(2S)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 202486
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H23N3O3/c1-23-21-17(16-9-5-6-10-18(16)24-21)11-12-26(23)20(28)14-25(22(23)29)13-19(27)15-7-3-2-4-8-15/h2-10,19,24,27H,11-14H2,1H3/t19?,23-/m0/s1
• InChIKey: BLHVDTYJIUYDLR-BVHINDKJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-4-(2-hydroxy-2-phenylethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164258396
• PubChem CID: 16400185

理论计算性质

• Acid pKa: 14.041571
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7587707
• LogD (pH = 7.4): 1.7587706
• Log P: 1.7587707
• 摩尔折射率: 109.3203 cm^3
• 极化性: 43.266422 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 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