N-[(3S)-1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 695794
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C12H18N4O3S/c1-8-13-6-11(20(3,18)19)12(14-8)16-5-4-10(7-16)15-9(2)17/h6,10H,4-5,7H2,1-3H3,(H,15,17)/t10-/m0/s1
• InChIKey: JOUQNYANCLKXQE-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S)-1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.544669
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72150373
• LogD (pH = 7.4): -0.72127414
• Log P: -0.7212712
• 摩尔折射率: 76.0526 cm^3
• 极化性: 29.056274 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -2.94
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3