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

• ChemBase编号: 202855
• 分子式: C30H37N3O5
• 平均质量: 519.63188
• 单一同位素质量: 519.2733213
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCC(OCC)OCC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOC(CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OCC)[nH]c2c1cccc2)OCC
• InChI: InChI=1S/C30H37N3O5/c1-4-36-25-15-10-8-13-21(25)29-28-22(20-12-7-9-14-23(20)31-28)18-24-30(35)32(19-26(34)33(24)29)17-11-16-27(37-5-2)38-6-3/h7-10,12-15,24,27,29,31H,4-6,11,16-19H2,1-3H3/t24-,29?/m0/s1
• InChIKey: YZFQUSQBTKXFSA-CTLOQAHHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(4,4-diethoxybutyl)-2-(2-ethoxyphenyl)-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-(4,4-diethoxybutyl)-2-(2-ethoxyphenyl)-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: 164258765
• PubChem CID: 16400397

理论计算性质

• Acid pKa: 15.167788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5094075
• LogD (pH = 7.4): 3.5094075
• Log P: 3.5094075
• 摩尔折射率: 145.4687 cm^3
• 极化性: 57.597805 Å^3
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds