(8S)-6-[2-(4-chlorophenyl)ethyl]-2-(2-phenylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 206570
• 分子式: C30H28ClN3O2
• 平均质量: 498.01522
• 单一同位素质量: 497.18700483
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCc1ccc(Cl)cc1)c1c([nH]2)cccc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C30H28ClN3O2/c31-22-13-10-21(11-14-22)16-17-33-19-28(35)34-26(15-12-20-6-2-1-3-7-20)29-24(18-27(34)30(33)36)23-8-4-5-9-25(23)32-29/h1-11,13-14,26-27,32H,12,15-19H2/t26?,27-/m0/s1
• InChIKey: UOAHWDOXMPYLPD-GEVKEYJPSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(4-chlorophenyl)ethyl]-2-(2-phenylethyl)-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-[2-(4-chlorophenyl)ethyl]-2-(2-phenylethyl)-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: 164262480
• PubChem CID: 16401636

理论计算性质

• Acid pKa: 15.280335
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.3665156
• LogD (pH = 7.4): 5.3665156
• Log P: 5.3665156
• 摩尔折射率: 141.8431 cm^3
• 极化性: 55.961277 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds