(2S)-9-(4-ethylphenyl)-4-(3-hydroxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 209731
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCO)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
• Canonical SMILES: OCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)CC)cccc3
• InChI: InChI=1S/C26H29N3O3/c1-3-17-9-11-18(12-10-17)20-15-29-22(31)16-28(13-6-14-30)25(32)26(29,2)24-23(20)19-7-4-5-8-21(19)27-24/h4-5,7-12,20,27,30H,3,6,13-16H2,1-2H3/t20?,26-/m0/s1
• InChIKey: RJCLXWHRZQOTIH-GHZUAHJPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-9-(4-ethylphenyl)-4-(3-hydroxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-9-(4-ethylphenyl)-4-(3-hydroxypropyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164265641
• PubChem CID: 16402925

理论计算性质

• Acid pKa: 14.863552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4912572
• LogD (pH = 7.4): 2.4912572
• Log P: 2.4912572
• 摩尔折射率: 124.1117 cm^3
• 极化性: 48.720142 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 5
• 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