(8S)-2-(2,5-dimethoxyphenyl)-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: 202143
• 分子式: C27H25N3O4S
• 平均质量: 487.5701
• 单一同位素质量: 487.1565773
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1sccc1)c1c([nH]3)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cccs1)OC
• InChI: InChI=1S/C27H25N3O4S/c1-33-16-9-10-23(34-2)20(12-16)26-25-19(18-7-3-4-8-21(18)28-25)13-22-27(32)29(15-24(31)30(22)26)14-17-6-5-11-35-17/h3-12,22,26,28H,13-15H2,1-2H3/t22-,26?/m0/s1
• InChIKey: WQPXCHMOIGUJHS-CHQVSRGASA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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: 164258053
• PubChem CID: 16400002

理论计算性质

• Acid pKa: 15.167735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3381188
• LogD (pH = 7.4): 3.3381188
• Log P: 3.3381188
• 摩尔折射率: 132.7436 cm^3
• 极化性: 52.24197 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 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