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

• ChemBase编号: 203261
• 分子式: C29H26ClN3O2
• 平均质量: 483.98864
• 单一同位素质量: 483.17135477
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCc1ccc(Cl)cc1)c1c([nH]3)cccc1)c1cc(ccc1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)C)[nH]c2c1cccc2
• InChI: InChI=1S/C29H26ClN3O2/c1-18-5-4-6-20(15-18)28-27-23(22-7-2-3-8-24(22)31-27)16-25-29(35)32(17-26(34)33(25)28)14-13-19-9-11-21(30)12-10-19/h2-12,15,25,28,31H,13-14,16-17H2,1H3/t25-,28?/m0/s1
• InChIKey: UEPGEBRGSUNAPJ-ALLRNTDFSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[2-(4-chlorophenyl)ethyl]-2-(3-methylphenyl)-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-(3-methylphenyl)-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: 164259171
• PubChem CID: 16400634

理论计算性质

• Acid pKa: 15.169941
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.146707
• LogD (pH = 7.4): 5.146707
• Log P: 5.146707
• 摩尔折射率: 137.5283 cm^3
• 极化性: 54.034374 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 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