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

• ChemBase编号: 200793
• 分子式: C25H20ClN3O2S
• 平均质量: 461.9632
• 单一同位素质量: 461.09647558
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2sccc2)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cccs1
• InChI: InChI=1S/C25H20ClN3O2S/c26-16-9-7-15(8-10-16)24-23-19(18-5-1-2-6-20(18)27-23)12-21-25(31)28(14-22(30)29(21)24)13-17-4-3-11-32-17/h1-11,21,24,27H,12-14H2/t21-,24?/m0/s1
• InChIKey: HWTLODZLFFSIIU-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(4-chlorophenyl)-6-(thiophen-2-ylmethyl)-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-(thiophen-2-ylmethyl)-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: 164256703
• PubChem CID: 16399714

理论计算性质

• Acid pKa: 15.1699295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.257506
• LogD (pH = 7.4): 4.257506
• Log P: 4.257506
• 摩尔折射率: 124.622 cm^3
• 极化性: 49.06784 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