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

• ChemBase编号: 202041
• 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)CCCCC)C
• Canonical SMILES: CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C21H27N3O3/c1-4-5-6-10-23-13-18(25)24-11-9-15-16-12-14(27-3)7-8-17(16)22-19(15)21(24,2)20(23)26/h7-8,12,22H,4-6,9-11,13H2,1-3H3/t21-/m0/s1
• InChIKey: HIHACWBACTXZNO-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-methoxy-2-methyl-4-pentyl-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-pentyl-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: 164257951
• PubChem CID: 6570291

理论计算性质

• Acid pKa: 15.334278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.275429
• LogD (pH = 7.4): 2.275429
• Log P: 2.275429
• 摩尔折射率: 103.683 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: 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