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

• ChemBase编号: 430219
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12c(ncn(c1=O)CCCN1C(=O)CCC1)sc1c2CCNC1
• Canonical SMILES: O=C1CCCN1CCCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C16H20N4O2S/c21-13-3-1-6-19(13)7-2-8-20-10-18-15-14(16(20)22)11-4-5-17-9-12(11)23-15/h10,17H,1-9H2
• InChIKey: YWHFWSAFNJIVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-oxopyrrolidin-1-yl)propyl]-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-[3-(2-oxopyrrolidin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(2-oxopyrrolidin-1-yl)propyl]-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): -2.4547648
• LogD (pH = 7.4): -0.72828335
• Log P: 0.1580341
• 摩尔折射率: 90.4545 cm^3
• 极化性: 33.33091 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4