(8S)-6-[(E)-{[4-(methylsulfanyl)phenyl]methylidene}amino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 195637
• 分子式: C22H20N4O2S
• 平均质量: 404.4848
• 单一同位素质量: 404.1306969
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1ccc(SC)cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CSc1ccc(cc1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H20N4O2S/c1-29-15-8-6-14(7-9-15)11-23-26-13-21(27)25-12-19-17(10-20(25)22(26)28)16-4-2-3-5-18(16)24-19/h2-9,11,20,24H,10,12-13H2,1H3/b23-11+/t20-/m0/s1
• InChIKey: GIPQXLKABZTPAE-BLXMRYOQSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(E)-{[4-(methylsulfanyl)phenyl]methylidene}amino]-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)-6-[(E)-{[4-(methylsulfanyl)phenyl]methylidene}amino]-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: 164251547
• PubChem CID: 9560522

理论计算性质

• Acid pKa: 15.228617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7755907
• LogD (pH = 7.4): 2.7756555
• Log P: 2.7756565
• 摩尔折射率: 114.9932 cm^3
• 极化性: 44.570408 Å^3
• 极化表面积: 68.77 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