(8S)-6-(3-hydroxypropyl)-2-(3-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: 199938
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCCO)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: OCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O3/c1-15-6-4-7-16(12-15)23-22-18(17-8-2-3-9-19(17)25-22)13-20-24(30)26(10-5-11-28)14-21(29)27(20)23/h2-4,6-9,12,20,23,25,28H,5,10-11,13-14H2,1H3/t20-,23?/m0/s1
• InChIKey: IJYSYCPWLOFYJF-AJZOCDQUSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(3-hydroxypropyl)-2-(3-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-(3-hydroxypropyl)-2-(3-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: 164255848
• PubChem CID: 16399518

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.100733
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8993859
• LogD (pH = 7.4): 1.8993859
• Log P: 1.8993859
• 摩尔折射率: 114.5136 cm^3
• 极化性: 45.03321 Å^3
• 极化表面积: 76.64 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds