6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 709756
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: c12c(sc(c1C)C(=O)N1C[C@H]3[C@@H](C1)CC=CC3)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C17H19N3O2S/c1-9-13-15(21)18-10(2)19-16(13)23-14(9)17(22)20-7-11-5-3-4-6-12(11)8-20/h3-4,11-12H,5-8H2,1-2H3,(H,18,19,21)/t11-,12+
• InChIKey: VPSXOFKFEPLMLP-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 6-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-2,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.544574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8628826
• LogD (pH = 7.4): 1.860227
• Log P: 1.8629645
• 摩尔折射率: 92.3533 cm^3
• 极化性: 33.19333 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 1