(2S)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase编号: 203650
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(SC)cc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: CSc1ccc(cc1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C21H19N3O2S/c1-21-18-16(15-5-3-4-6-17(15)22-18)11-12-23(21)20(26)24(19(21)25)13-7-9-14(27-2)10-8-13/h3-10,22H,11-12H2,1-2H3/t21-/m0/s1
• InChIKey: NSHCNXGVXDQJDQ-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC传统名: (2S)-2-methyl-4-[4-(methylsulfanyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

登记号

• PubChem SID: 164259560
• PubChem CID: 6571312

理论计算性质

• Acid pKa: 15.003991
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7111542
• LogD (pH = 7.4): 3.7111542
• Log P: 3.7111542
• 摩尔折射率: 106.7208 cm^3
• 极化性: 41.995678 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