(8S)-6-(3-methylbutyl)-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: 196737
• 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)CCC(C)C)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: CC(CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)C(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H33N3O2/c1-17(2)13-14-30-16-25(32)31-24(28(30)33)15-22-21-7-5-6-8-23(21)29-26(22)27(31)20-11-9-19(10-12-20)18(3)4/h5-12,17-18,24,27,29H,13-16H2,1-4H3/t24-,27?/m0/s1
• InChIKey: ZFLYROOQBJFYQF-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-(3-methylbutyl)-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-(3-methylbutyl)-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: 164252647
• PubChem CID: 16398846

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.872034
• LogD (pH = 7.4): 4.872034
• Log P: 4.872034
• 摩尔折射率: 130.9277 cm^3
• 极化性: 51.808914 Å^3
• 极化表面积: 56.41 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