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

• ChemBase编号: 194145
• 分子式: C21H18ClN3O2
• 平均质量: 379.83952
• 单一同位素质量: 379.10875451
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccc(Cl)cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: Clc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C21H18ClN3O2/c22-14-7-5-13(6-8-14)10-24-12-20(26)25-11-18-16(9-19(25)21(24)27)15-3-1-2-4-17(15)23-18/h1-8,19,23H,9-12H2/t19-/m0/s1
• InChIKey: ROGMKDFSAPPSLO-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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: 164250055
• PubChem CID: 7082759

理论计算性质

• Acid pKa: 15.3583555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5603845
• LogD (pH = 7.4): 2.5603845
• Log P: 2.5603845
• 摩尔折射率: 103.4493 cm^3
• 极化性: 40.82487 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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