N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 519779
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: N1(c2nc(ncc2)SC)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CSc1nccc(n1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C16H20N4O2S/c1-10-4-5-14(22-10)12-8-20(9-13(12)18-11(2)21)15-6-7-17-16(19-15)23-3/h4-7,12-13H,8-9H2,1-3H3,(H,18,21)/t12-,13-/m1/s1
• InChIKey: CRBATOCCGSLWJP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[2-(methylsulfanyl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[2-(methylthio)-4-pyrimidinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.746594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.705939
• LogD (pH = 7.4): 2.0017745
• Log P: 2.007412
• 摩尔折射率: 91.9747 cm^3
• 极化性: 34.370014 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.8
• LOG S: -4.01
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4