4-(5-oxo-1-propylpyrrolidin-3-yl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 619209
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12c(ncn(c1=O)C1CC(=O)N(C1)CCC)sc1c2CCNC1
• Canonical SMILES: CCCN1CC(CC1=O)n1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C16H20N4O2S/c1-2-5-19-8-10(6-13(19)21)20-9-18-15-14(16(20)22)11-3-4-17-7-12(11)23-15/h9-10,17H,2-8H2,1H3
• InChIKey: CJVYPPOOHYXLPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8632954
• LogD (pH = 7.4): -0.13673104
• Log P: 0.7485106
• 摩尔折射率: 89.7769 cm^3
• 极化性: 33.330925 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.2
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3