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

• ChemBase编号: 198400
• 分子式: C25H27N3O5
• 平均质量: 449.49898
• 单一同位素质量: 449.19507098
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCO)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2OC)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O5/c1-32-15-8-9-17(21(12-15)33-2)24-23-18(16-6-3-4-7-19(16)26-23)13-20-25(31)27(10-5-11-29)14-22(30)28(20)24/h3-4,6-9,12,20,24,26,29H,5,10-11,13-14H2,1-2H3/t20-,24?/m0/s1
• InChIKey: WLBWJZFOJWUJNS-QHELBMECSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2,4-dimethoxyphenyl)-6-(3-hydroxypropyl)-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)-2-(2,4-dimethoxyphenyl)-6-(3-hydroxypropyl)-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: 164254310
• PubChem CID: 16399171

理论计算性质

• Acid pKa: 15.098894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0706221
• LogD (pH = 7.4): 1.0706221
• Log P: 1.0706221
• 摩尔折射率: 122.3988 cm^3
• 极化性: 48.304134 Å^3
• 极化表面积: 95.1 Å^2
• 可自由旋转的化学键: 6
• 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