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

• ChemBase编号: 515225
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c12c(ncn(c1=O)C1(C(=O)OCC)CCC1)sc1c2CCNC1
• Canonical SMILES: CCOC(=O)C1(CCC1)n1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C16H19N3O3S/c1-2-22-15(21)16(5-3-6-16)19-9-18-13-12(14(19)20)10-4-7-17-8-11(10)23-13/h9,17H,2-8H2,1H3
• InChIKey: SEMRKEJBPDGKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}cyclobutane-1-carboxylate
• IUPAC传统名: ethyl 1-{3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-4-yl}cyclobutane-1-carboxylate
• 别名: ethyl 1-(4-oxo-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)cyclobutanecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8650051
• LogD (pH = 7.4): 0.86176467
• Log P: 1.7444983
• 摩尔折射率: 87.8578 cm^3
• 极化性: 32.90759 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.74
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4