(2S)-4-cycloheptyl-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 203829
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)C1CCCCCC1)C
• Canonical SMILES: O=C1CN(C2CCCCCC2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H27N3O2/c1-22-20-17(16-10-6-7-11-18(16)23-20)12-13-25(22)19(26)14-24(21(22)27)15-8-4-2-3-5-9-15/h6-7,10-11,15,23H,2-5,8-9,12-14H2,1H3/t22-/m0/s1
• InChIKey: LBRRTOMNWGKHGX-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-cycloheptyl-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-4-cycloheptyl-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164259739
• PubChem CID: 6571436

理论计算性质

• Acid pKa: 15.005489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9084718
• LogD (pH = 7.4): 2.9084718
• Log P: 2.9084718
• 摩尔折射率: 104.3604 cm^3
• 极化性: 41.53997 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