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

• ChemBase编号: 206825
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCCCC1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(C2CCCCCCC2)C(=O)[C@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C22H27N3O2/c26-21-14-24(15-8-4-2-1-3-5-9-15)22(27)20-12-17-16-10-6-7-11-18(16)23-19(17)13-25(20)21/h6-7,10-11,15,20,23H,1-5,8-9,12-14H2/t20-/m0/s1
• InChIKey: LMOODQBJMLJAGV-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-cyclooctyl-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-cyclooctyl-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: 164262735
• PubChem CID: 1777310

理论计算性质

• Acid pKa: 15.358361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9202745
• LogD (pH = 7.4): 2.9202745
• Log P: 2.9202745
• 摩尔折射率: 104.2481 cm^3
• 极化性: 41.541447 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