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

• ChemBase编号: 196994
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCCC)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C28H33N3O2/c1-4-5-8-15-30-17-25(32)31-24(28(30)33)16-22-21-9-6-7-10-23(21)29-26(22)27(31)20-13-11-19(12-14-20)18(2)3/h6-7,9-14,18,24,27,29H,4-5,8,15-17H2,1-3H3/t24-,27?/m0/s1
• InChIKey: KGDQUXCNFWNAFW-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-pentyl-2-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-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: 164252904
• PubChem CID: 16398887

理论计算性质

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false
• Acid pKa: 15.169946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.029584
• LogD (pH = 7.4): 5.0295835
• Log P: 5.029584
• 摩尔折射率: 130.9801 cm^3
• 极化性: 51.808914 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds