(2S)-4-[2-(4-chlorophenyl)ethyl]-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: 202387
• 分子式: C23H22ClN3O2
• 平均质量: 407.89268
• 单一同位素质量: 407.14005464
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CCc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C23H22ClN3O2/c1-23-21-18(17-4-2-3-5-19(17)25-21)11-13-27(23)20(28)14-26(22(23)29)12-10-15-6-8-16(24)9-7-15/h2-9,25H,10-14H2,1H3/t23-/m0/s1
• InChIKey: KTGYKRXLVBRXDX-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-[2-(4-chlorophenyl)ethyl]-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-[2-(4-chlorophenyl)ethyl]-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: 164258297
• PubChem CID: 6570482

理论计算性质

• Acid pKa: 15.005493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2818115
• LogD (pH = 7.4): 3.2818115
• Log P: 3.2818115
• 摩尔折射率: 112.9176 cm^3
• 极化性: 44.509197 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 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