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

• ChemBase编号: 204142
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N12[C@H](C(=O)N(CC2=O)CCOC)Cc2c(C1c1ccc(cc1)C)[nH]c1c2cccc1
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O3/c1-15-7-9-16(10-8-15)23-22-18(17-5-3-4-6-19(17)25-22)13-20-24(29)26(11-12-30-2)14-21(28)27(20)23/h3-10,20,23,25H,11-14H2,1-2H3/t20-,23?/m0/s1
• InChIKey: YMMSUZGRTHRIQI-AJZOCDQUSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(2-methoxyethyl)-2-(4-methylphenyl)-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-methoxyethyl)-2-(4-methylphenyl)-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: 164260052
• PubChem CID: 16401066

理论计算性质

• Acid pKa: 15.16994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4825528
• LogD (pH = 7.4): 2.4825528
• Log P: 2.4825528
• 摩尔折射率: 114.3994 cm^3
• 极化性: 45.106594 Å^3
• 极化表面积: 65.64 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