ethyl 2-[2-({4-cyclopentyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-yl}amino)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase编号: 770409
• 分子式: C23H28N4O3S2
• 平均质量: 472.62342
• 单一同位素质量: 472.16028278
• SMILES: c12c(ncn(c1=O)C1CCCC1)sc1c2CCC(C1)NCCc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)C1CCCC1
• InChI: InChI=1S/C23H28N4O3S2/c1-2-30-23(29)17-12-31-19(26-17)9-10-24-14-7-8-16-18(11-14)32-21-20(16)22(28)27(13-25-21)15-5-3-4-6-15/h12-15,24H,2-11H2,1H3
• InChIKey: ZURZRJPCKWCSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-({4-cyclopentyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}amino)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-({4-cyclopentyl-3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-11-yl}amino)ethyl]-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-{2-[(3-cyclopentyl-4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8443768
• LogD (pH = 7.4): 1.9639022
• Log P: 4.0128117
• 摩尔折射率: 126.2026 cm^3
• 极化性: 47.477337 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -6.27
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 6