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

• ChemBase编号: 191200
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N3O2/c1-4-5-6-9-12-24-14-19(26)25-18(21(24)27)13-16-15-10-7-8-11-17(15)23-20(16)22(25,2)3/h7-8,10-11,18,23H,4-6,9,12-14H2,1-3H3/t18-/m0/s1
• InChIKey: VZCGQPPERJYZQH-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-hexyl-2,2-dimethyl-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-hexyl-2,2-dimethyl-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: 164247110
• PubChem CID: 1769520

理论计算性质

• LogD (pH = 5.5): 3.1420548
• LogD (pH = 7.4): 3.1420548
• Log P: 3.1420548
• 摩尔折射率: 106.1645 cm^3
• 极化性: 42.27397 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
• Acid pKa: 15.21489
• 质子受体: 2
• 质子供体: 1

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds