4-(1-methyl-2-oxopyrrolidin-3-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 605232
• 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)sc1c2CCCCC1
• Canonical SMILES: CN1CCC(C1=O)n1cnc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C16H19N3O2S/c1-18-8-7-11(15(18)20)19-9-17-14-13(16(19)21)10-5-3-2-4-6-12(10)22-14/h9,11H,2-8H2,1H3
• InChIKey: KTUIHBCJWSMXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-2-oxopyrrolidin-3-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(1-methyl-2-oxopyrrolidin-3-yl)-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-(1-methyl-2-oxopyrrolidin-3-yl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-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): 2.1428194
• LogD (pH = 7.4): 2.142901
• Log P: 2.142902
• 摩尔折射率: 86.425 cm^3
• 极化性: 31.72555 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: 2.4
• LOG S: -3.57
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1