2-({7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl}amino)acetic acid

• ChemBase编号: 16483
• 分子式: C11H11N3O2S
• 平均质量: 249.28894
• 单一同位素质量: 249.05719761
• SMILES: c12c3c(sc1ncnc2NCC(=O)O)CCC3
• Canonical SMILES: OC(=O)CNc1ncnc2c1c1CCCc1s2
• InChI: InChI=1S/C11H11N3O2S/c15-8(16)4-12-10-9-6-2-1-3-7(6)17-11(9)14-5-13-10/h5H,1-4H2,(H,15,16)(H,12,13,14)
• InChIKey: IYEXPANOSXUHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl}amino)acetic acid
• IUPAC传统名: {7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-ylamino}acetic acid
• 别名: (6,7-Dihydro-5H-cyclopenta[4,5]thieno[2,3-d]-pyrimidin-4-ylamino)-acetic acid

登记号

• MDL号: MFCD01250804
• PubChem SID: 160979790
• PubChem CID: 3353829

理论计算性质

• Acid pKa: 4.5849476
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.740533
• LogD (pH = 7.4): -0.97740597
• Log P: 1.5252328
• 摩尔折射率: 65.4262 cm^3
• 极化性: 24.08775 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false