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

• ChemBase编号: 191102
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCN1CCOCC1)C
• Canonical SMILES: O=C1CN(CCN2CCOCC2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H26N4O3/c1-21-19-16(15-4-2-3-5-17(15)22-19)6-7-25(21)18(26)14-24(20(21)27)9-8-23-10-12-28-13-11-23/h2-5,22H,6-14H2,1H3/t21-/m0/s1
• InChIKey: OFKLLQNANHTPDU-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-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)-2-methyl-4-[2-(morpholin-4-yl)ethyl]-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: 164247012
• PubChem CID: 6570154

理论计算性质

• Acid pKa: 15.005493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.009307658
• LogD (pH = 7.4): 0.45475024
• Log P: 0.46477664
• 摩尔折射率: 105.8388 cm^3
• 极化性: 41.91168 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds