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

• ChemBase编号: 413800
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(ncn(c1=O)CCN1C(=O)CCC1)sc1c2CCNC1
• Canonical SMILES: O=C1CCCN1CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C15H18N4O2S/c20-12-2-1-5-18(12)6-7-19-9-17-14-13(15(19)21)10-3-4-16-8-11(10)22-14/h9,16H,1-8H2
• InChIKey: RIXHHTZSPJNPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-oxopyrrolidin-1-yl)ethyl]-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-[2-(2-oxopyrrolidin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(2-oxopyrrolidin-1-yl)ethyl]-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): -2.5144973
• LogD (pH = 7.4): -0.78800964
• Log P: 0.09807436
• 摩尔折射率: 85.5891 cm^3
• 极化性: 31.501085 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: -0.75
• LOG S: -2.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3