(2S)-13-methoxy-4-(2-methoxyethyl)-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: 198924
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)CCOC)C
• Canonical SMILES: COCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C19H23N3O4/c1-19-17-13(14-10-12(26-3)4-5-15(14)20-17)6-7-22(19)16(23)11-21(18(19)24)8-9-25-2/h4-5,10,20H,6-9,11H2,1-3H3/t19-/m0/s1
• InChIKey: MJXWDTOBRXOWGJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-methoxy-4-(2-methoxyethyl)-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)-13-methoxy-4-(2-methoxyethyl)-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: 164254834
• PubChem CID: 6576185

理论计算性质

• Acid pKa: 15.334277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4599858
• LogD (pH = 7.4): 0.4599858
• Log P: 0.4599858
• 摩尔折射率: 96.2519 cm^3
• 极化性: 38.113453 Å^3
• 极化表面积: 74.87 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