(2S)-4-(2-hydroxyethyl)-9-(2-methoxyphenyl)-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: 210455
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCO)c1c(OC)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1OC)cccc3
• InChI: InChI=1S/C24H25N3O4/c1-24-22-21(16-8-3-5-9-18(16)25-22)17(15-7-4-6-10-19(15)31-2)13-27(24)20(29)14-26(11-12-28)23(24)30/h3-10,17,25,28H,11-14H2,1-2H3/t17?,24-/m0/s1
• InChIKey: PLHDQKGLESUQOB-UCSBTNPJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-(2-hydroxyethyl)-9-(2-methoxyphenyl)-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-hydroxyethyl)-9-(2-methoxyphenyl)-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: 164266365
• PubChem CID: 16403301

理论计算性质

• Acid pKa: 14.817352
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.315636
• LogD (pH = 7.4): 1.315636
• Log P: 1.315636
• 摩尔折射率: 116.0673 cm^3
• 极化性: 45.783382 Å^3
• 极化表面积: 85.87 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