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

• ChemBase编号: 865010
• 分子式: C20H20N4O2S
• 平均质量: 380.4634
• 单一同位素质量: 380.1306969
• SMILES: c12c(ncn(c1=O)Cc1ccc(N3C(=O)CCC3)cc1)sc1c2CCNC1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C20H20N4O2S/c25-17-2-1-9-24(17)14-5-3-13(4-6-14)11-23-12-22-19-18(20(23)26)15-7-8-21-10-16(15)27-19/h3-6,12,21H,1-2,7-11H2
• InChIKey: SQZJCFSUCKJDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-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-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[4-(2-oxopyrrolidin-1-yl)benzyl]-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): -0.9330448
• LogD (pH = 7.4): 0.79346824
• Log P: 1.6787851
• 摩尔折射率: 105.8903 cm^3
• 极化性: 39.187576 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: 1.49
• LOG S: -3.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3