(8S)-2-(3-nitrophenyl)-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: 205887
• 分子式: C25H20N4O4S
• 平均质量: 472.5157
• 单一同位素质量: 472.12052614
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1sccc1)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C1CN(Cc2cccs2)C(=O)[C@H]2N1C(c1cccc(c1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C25H20N4O4S/c30-22-14-27(13-17-7-4-10-34-17)25(31)21-12-19-18-8-1-2-9-20(18)26-23(19)24(28(21)22)15-5-3-6-16(11-15)29(32)33/h1-11,21,24,26H,12-14H2/t21-,24?/m0/s1
• InChIKey: HVLCBQDVTRVCHD-XEGCMXMBSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3-nitrophenyl)-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-(3-nitrophenyl)-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: 164261797
• PubChem CID: 16401473

理论计算性质

• Acid pKa: 15.169902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5934455
• LogD (pH = 7.4): 3.5934455
• Log P: 3.5934455
• 摩尔折射率: 127.1419 cm^3
• 极化性: 49.075977 Å^3
• 极化表面积: 102.23 Å^2
• 可自由旋转的化学键: 4
• 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