3-[3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]propanoic acid

• ChemBase编号: 231482
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: c12c(nc(n(c1=O)CC1OCCC1)CCC(=O)O)sc1c2CCCC1
• Canonical SMILES: OC(=O)CCc1nc2sc3c(c2c(=O)n1CC1CCCO1)CCCC3
• InChI: InChI=1S/C18H22N2O4S/c21-15(22)8-7-14-19-17-16(12-5-1-2-6-13(12)25-17)18(23)20(14)10-11-4-3-9-24-11/h11H,1-10H2,(H,21,22)
• InChIKey: FBCSJIXZJOBCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl]propanoic acid
• IUPAC传统名: 3-[3-oxo-4-(oxolan-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-5-yl]propanoic acid
• 别名: 3-[4-Oxo-3-(tetrahydro-furan-2-ylmethyl)-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidin-2-yl]-propionic acid

登记号

• MDL号: MFCD03973165
• PubChem SID: 164287392
• PubChem CID: 3709813

理论计算性质

• Acid pKa: 4.3243136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5476623
• LogD (pH = 7.4): -0.18982401
• Log P: 2.5579283
• 摩尔折射率: 95.1206 cm^3
• 极化性: 35.454433 Å^3
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.087

产品相关信息

• 纯度: 95%