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

• ChemBase编号: 207084
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCO)c1c([nH]3)cccc1)c1c(OC)cccc1
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OC)[nH]c2c1cccc2
• InChI: InChI=1S/C23H23N3O4/c1-30-19-9-5-3-7-15(19)22-21-16(14-6-2-4-8-17(14)24-21)12-18-23(29)25(10-11-27)13-20(28)26(18)22/h2-9,18,22,24,27H,10-13H2,1H3/t18-,22?/m0/s1
• InChIKey: PIQDQWDXJNRAQZ-HXBUSHRASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(2-hydroxyethyl)-2-(2-methoxyphenyl)-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)-6-(2-hydroxyethyl)-2-(2-methoxyphenyl)-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: 164262994
• PubChem CID: 16401762

理论计算性质

• Acid pKa: 15.023787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1683335
• LogD (pH = 7.4): 1.1683335
• Log P: 1.1683335
• 摩尔折射率: 111.0702 cm^3
• 极化性: 43.94142 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