N-[(3S,4R)-4-(4-methylphenyl)-1-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 609067
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C20H22N4O2S/c1-12-3-5-14(6-4-12)15-9-24(10-17(15)21-13(2)25)11-18-22-16-7-8-27-19(16)20(26)23-18/h3-8,15,17H,9-11H2,1-2H3,(H,21,25)(H,22,23,26)/t15-,17+/m0/s1
• InChIKey: DDSXBNNSJJKCQQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 8.977659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1510259
• LogD (pH = 7.4): 1.6505493
• Log P: 1.674434
• 摩尔折射率: 107.2216 cm^3
• 极化性: 39.92495 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.76
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4