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

• ChemBase编号: 200243
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCO)C2C)c2c([nH]1)cccc2
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3O3/c1-10-16-12(11-4-2-3-5-13(11)18-16)8-14-17(23)19(6-7-21)9-15(22)20(10)14/h2-5,10,14,18,21H,6-9H2,1H3/t10?,14-/m0/s1
• InChIKey: XAMJMOMNYYXGTP-SBNLOKMTSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(2-hydroxyethyl)-2-methyl-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-(2-hydroxyethyl)-2-methyl-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: 164256153
• PubChem CID: 16399591

理论计算性质

• Acid pKa: 15.105912
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.04166031
• LogD (pH = 7.4): -0.041660316
• Log P: -0.04166031
• 摩尔折射率: 84.743 cm^3
• 极化性: 33.677475 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2
• 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