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

• ChemBase编号: 572701
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c12c(ncn(c1=O)C1C(=O)N(CC1)C)sc1c2CCC(C1)C
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(cn1)C1CCN(C1=O)C
• InChI: InChI=1S/C16H19N3O2S/c1-9-3-4-10-12(7-9)22-14-13(10)16(21)19(8-17-14)11-5-6-18(2)15(11)20/h8-9,11H,3-7H2,1-2H3
• InChIKey: UYALTLLFYOJUTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyl-4-(1-methyl-2-oxopyrrolidin-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-methyl-4-(1-methyl-2-oxopyrrolidin-3-yl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.311365
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9852718
• LogD (pH = 7.4): 1.9853514
• Log P: 1.9853524
• 摩尔折射率: 86.3726 cm^3
• 极化性: 31.725542 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.34
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1