N-[(3R,4S)-1-methanesulfonyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide

• ChemBase编号: 461183
• 分子式: C15H24N2O5S
• 平均质量: 344.42646
• 单一同位素质量: 344.14059288
• SMILES: S(=O)(=O)(N1C[C@H](c2oc(cc2)C)[C@H](C1)NC(=O)COC(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1c1ccc(o1)C)S(=O)(=O)C)COC(C)C
• InChI: InChI=1S/C15H24N2O5S/c1-10(2)21-9-15(18)16-13-8-17(23(4,19)20)7-12(13)14-6-5-11(3)22-14/h5-6,10,12-13H,7-9H2,1-4H3,(H,16,18)/t12-,13-/m0/s1
• InChIKey: QXIUPMNBRGYVLI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]-2-(propan-2-yloxy)acetamide
• IUPAC传统名: 2-isopropoxy-N-[(3R,4S)-1-methanesulfonyl-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: 2-isopropoxy-N-[(3R*,4S*)-4-(5-methyl-2-furyl)-1-(methylsulfonyl)-3-pyrrolidinyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 88.85 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.163741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5404641
• LogD (pH = 7.4): -0.54046476
• Log P: -0.5404641
• 摩尔折射率: 85.2865 cm^3
• 极化性: 33.965347 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5