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

• ChemBase编号: 201003
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCCCC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-3-4-7-10-22-12-18(24)23-13(2)19-15(11-17(23)20(22)25)14-8-5-6-9-16(14)21-19/h5-6,8-9,13,17,21H,3-4,7,10-12H2,1-2H3/t13?,17-/m0/s1
• InChIKey: QRZSXTDNCLSEIS-RUINGEJQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-methyl-6-pentyl-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)-2-methyl-6-pentyl-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: 164256913
• PubChem CID: 16399765

理论计算性质

• Acid pKa: 15.286995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4169095
• LogD (pH = 7.4): 2.4169095
• Log P: 2.4169095
• 摩尔折射率: 96.9253 cm^3
• 极化性: 38.586113 Å^3
• 极化表面积: 56.41 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