(8S)-2-phenyl-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: 205350
• 分子式: C25H21N3O2S
• 平均质量: 427.51814
• 单一同位素质量: 427.13544793
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1sccc1)Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(Cc2cccs2)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H21N3O2S/c29-22-15-27(14-17-9-6-12-31-17)25(30)21-13-19-18-10-4-5-11-20(18)26-23(19)24(28(21)22)16-7-2-1-3-8-16/h1-12,21,24,26H,13-15H2/t21-,24?/m0/s1
• InChIKey: FYKYBZMTZPHBBR-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-phenyl-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-phenyl-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: 164261260
• PubChem CID: 16401351

理论计算性质

• Acid pKa: 15.1699295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6534615
• LogD (pH = 7.4): 3.6534615
• Log P: 3.6534615
• 摩尔折射率: 119.8172 cm^3
• 极化性: 47.210415 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