(8S)-2-(4-chlorophenyl)-6-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: 201551
• 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(CC2=O)C)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C21H18ClN3O2/c1-24-11-18(26)25-17(21(24)27)10-15-14-4-2-3-5-16(14)23-19(15)20(25)12-6-8-13(22)9-7-12/h2-9,17,20,23H,10-11H2,1H3/t17-,20?/m0/s1
• InChIKey: HERFNNTYFIIIDQ-DIMJTDRSSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(4-chlorophenyl)-6-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)-2-(4-chlorophenyl)-6-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: 164257461
• PubChem CID: 16399878

理论计算性质

• Acid pKa: 15.169954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6201515
• LogD (pH = 7.4): 2.6201515
• Log P: 2.6201515
• 摩尔折射率: 103.1195 cm^3
• 极化性: 40.82277 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