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

• ChemBase编号: 202435
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCC(C)C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)CCC(C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)7-9-23-12-18(25)24-10-8-15-16-11-14(27-4)5-6-17(16)22-19(15)21(24,3)20(23)26/h5-6,11,13,22H,7-10,12H2,1-4H3/t21-/m0/s1
• InChIKey: WIDAHMIHWQREFT-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-methoxy-2-methyl-4-(3-methylbutyl)-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)-13-methoxy-2-methyl-4-(3-methylbutyl)-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: 164258345
• PubChem CID: 6570511

理论计算性质

• Acid pKa: 15.334278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1178794
• LogD (pH = 7.4): 2.1178794
• Log P: 2.1178794
• 摩尔折射率: 103.6306 cm^3
• 极化性: 41.09597 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4
• 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