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

• ChemBase编号: 193144
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCC1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C20H23N3O2/c24-19-12-22(13-6-2-1-3-7-13)20(25)18-10-15-14-8-4-5-9-16(14)21-17(15)11-23(18)19/h4-5,8-9,13,18,21H,1-3,6-7,10-12H2/t18-/m0/s1
• InChIKey: BKVNXLBMAGVVNG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclohexyl-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)-6-cyclohexyl-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: 164249054
• PubChem CID: 906435

理论计算性质

• Acid pKa: 15.358361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0311372
• LogD (pH = 7.4): 2.0311372
• Log P: 2.0311372
• 摩尔折射率: 95.0461 cm^3
• 极化性: 37.85442 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1
• 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