(2S)-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: 203177
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1sccc1)C
• Canonical SMILES: O=C1CN(Cc2cccs2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H19N3O2S/c1-20-18-15(14-6-2-3-7-16(14)21-18)8-9-23(20)17(24)12-22(19(20)25)11-13-5-4-10-26-13/h2-7,10,21H,8-9,11-12H2,1H3/t20-/m0/s1
• InChIKey: WQDAKQMFDOJUHP-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-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)-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: 164259087
• PubChem CID: 6571034

理论计算性质

• Acid pKa: 15.005488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3019872
• LogD (pH = 7.4): 2.301987
• Log P: 2.3019872
• 摩尔折射率: 100.2477 cm^3
• 极化性: 39.45604 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 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