(2S)-13-methoxy-2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 198844
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1sccc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1cccs1
• InChI: InChI=1S/C21H21N3O3S/c1-21-19-15(16-10-13(27-2)5-6-17(16)22-19)7-8-24(21)18(25)12-23(20(21)26)11-14-4-3-9-28-14/h3-6,9-10,22H,7-8,11-12H2,1-2H3/t21-/m0/s1
• InChIKey: IVKRNAVUURUOPD-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-13-methoxy-2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2S)-13-methoxy-2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164254754
• PubChem CID: 6576145

理论计算性质

• Acid pKa: 15.334271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1443157
• LogD (pH = 7.4): 2.1443157
• Log P: 2.1443157
• 摩尔折射率: 106.7109 cm^3
• 极化性: 41.97874 Å^3
• 极化表面积: 65.64 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