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

• ChemBase编号: 679847
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c12c(ncn(c1=O)CC1NC(=O)CC1)sc1c2CCCCC1
• Canonical SMILES: O=C1CCC(N1)Cn1cnc2c(c1=O)c1CCCCCc1s2
• InChI: InChI=1S/C16H19N3O2S/c20-13-7-6-10(18-13)8-19-9-17-15-14(16(19)21)11-4-2-1-3-5-12(11)22-15/h9-10H,1-8H2,(H,18,20)
• InChIKey: YVJFLPPRTLSDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-oxopyrrolidin-2-yl)methyl]-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-[(5-oxopyrrolidin-2-yl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 3-[(5-oxopyrrolidin-2-yl)methyl]-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: 13.810153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.232275
• LogD (pH = 7.4): 2.2327447
• Log P: 2.232751
• 摩尔折射率: 86.0422 cm^3
• 极化性: 31.72551 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.8
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2